 Entering Gaussian System, Link 0=g09
 Input=val_RS_Trans_Neu_CuCl.com
 Output=val_RS_Trans_Neu_CuCl.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-2956.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=      2958.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 Rights clause in FAR 52.227-19.
  
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 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                23-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Fri Jul 23 14:46:00 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 ---------------------
 Val_RS_Trans_Neu_CuCl
 ---------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.98006  -0.3747    0.29275 
 C                    -4.27823  -0.88422  -0.37152 
 C                    -5.53947  -0.39508   0.33172 
 H                    -5.50216  -0.6054    1.39659 
 H                    -6.40252  -0.90927  -0.0793 
 H                    -5.68847   0.66975   0.19957 
 C                    -4.32462  -0.59993  -1.8697 
 H                    -3.44319  -0.96069  -2.39334 
 H                    -4.42127   0.46434  -2.06625 
 H                    -5.1833   -1.09413  -2.31139 
 C                    -2.60792   1.05416  -0.03849 
 O                    -1.50533   1.38404  -0.40567 
 N                    -1.82303  -1.23791  -0.00874 
 H                    -1.87367  -2.05494   0.58065 
 H                    -1.88344  -1.57326  -0.95905 
 Cu                   -0.01427  -0.35697   0.22811 
 H                     4.52927  -0.09199   1.05994 
 H                     3.6415    2.21116   1.21133 
 H                     3.98161   2.47196  -0.4958 
 C                     4.28538   1.91837   0.38967 
 C                     4.27719   0.41348   0.1297 
 H                     5.13507   0.61798  -1.84183 
 C                     5.34073   0.08434  -0.91648 
 H                     5.39537  -0.97253  -1.13752 
 O                     3.68883  -2.32593  -0.30957 
 C                     2.8798   -0.07419  -0.31643 
 H                     5.293     2.23088   0.64266 
 N                     1.753     0.60641   0.33593 
 C                     2.63483  -1.56611  -0.15592 
 O                     1.53893  -2.02315   0.06449 
 H                     3.43577  -3.2489   -0.2312 
 H                     6.31461   0.40477  -0.56046 
 Cl                   -0.3396   -0.17966   2.55303 
 H                    -4.23693  -1.96266  -0.23435 
 H                    -3.10987  -0.38732   1.3703 
 O                    -3.58015   1.90785   0.14707 
 H                    -3.28004   2.79957  -0.04516 
 H                     2.7756    0.10776  -1.38413 
 H                     1.92655   0.70303   1.32566 
 H                     1.63821   1.54451  -0.03602 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     40 NQM=       40 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          12           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          12          16          14           1           1          63           1           1           1          12
 AtmWgt=  12.0000000  15.9949146  14.0030740   1.0078250   1.0078250  62.9295992   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           0           2           1           1           3           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000 -22.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.4037610   2.7928460   2.7928460   2.2233000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   6.0000000   8.0000000   7.0000000   1.0000000   1.0000000  29.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          12           1          12           1          16          12           1          14          12          16
 AtmWgt=  12.0000000   1.0078250  12.0000000   1.0078250  15.9949146  12.0000000   1.0078250  14.0030740  12.0000000  15.9949146
 NucSpn=           0           1           0           1           0           0           1           2           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.4037610   0.0000000   0.0000000
 AtZNuc=   6.0000000   1.0000000   6.0000000   1.0000000   8.0000000   6.0000000   1.0000000   7.0000000   6.0000000   8.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1           1          35           1           1          16           1           1           1           1
 AtmWgt=   1.0078250   1.0078250  34.9688527   1.0078250   1.0078250  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           3           1           1           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.8218740   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000  17.0000000   1.0000000   1.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Fri Jul 23 14:46:01 2021, MaxMem=  4294967296 cpu:         4.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5447         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.5132         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.4747         calculate D2E/DX2 analytically  !
 ! R4    R(1,35)                 1.0854         calculate D2E/DX2 analytically  !
 ! R5    R(2,3)                  1.5246         calculate D2E/DX2 analytically  !
 ! R6    R(2,7)                  1.5256         calculate D2E/DX2 analytically  !
 ! R7    R(2,34)                 1.0879         calculate D2E/DX2 analytically  !
 ! R8    R(3,4)                  1.0861         calculate D2E/DX2 analytically  !
 ! R9    R(3,5)                  1.0854         calculate D2E/DX2 analytically  !
 ! R10   R(3,6)                  1.0833         calculate D2E/DX2 analytically  !
 ! R11   R(7,8)                  1.0869         calculate D2E/DX2 analytically  !
 ! R12   R(7,9)                  1.0866         calculate D2E/DX2 analytically  !
 ! R13   R(7,10)                 1.0847         calculate D2E/DX2 analytically  !
 ! R14   R(11,12)                1.208          calculate D2E/DX2 analytically  !
 ! R15   R(11,36)                1.3071         calculate D2E/DX2 analytically  !
 ! R16   R(13,14)                1.0087         calculate D2E/DX2 analytically  !
 ! R17   R(13,15)                1.0096         calculate D2E/DX2 analytically  !
 ! R18   R(13,16)                2.0258         calculate D2E/DX2 analytically  !
 ! R19   R(16,28)                2.0157         calculate D2E/DX2 analytically  !
 ! R20   R(16,33)                2.3543         calculate D2E/DX2 analytically  !
 ! R21   R(17,21)                1.0883         calculate D2E/DX2 analytically  !
 ! R22   R(18,20)                1.0842         calculate D2E/DX2 analytically  !
 ! R23   R(19,20)                1.0876         calculate D2E/DX2 analytically  !
 ! R24   R(20,21)                1.5272         calculate D2E/DX2 analytically  !
 ! R25   R(20,27)                1.0849         calculate D2E/DX2 analytically  !
 ! R26   R(21,23)                1.5277         calculate D2E/DX2 analytically  !
 ! R27   R(21,26)                1.5458         calculate D2E/DX2 analytically  !
 ! R28   R(22,23)                1.0878         calculate D2E/DX2 analytically  !
 ! R29   R(23,24)                1.0811         calculate D2E/DX2 analytically  !
 ! R30   R(23,32)                1.0853         calculate D2E/DX2 analytically  !
 ! R31   R(25,29)                1.3084         calculate D2E/DX2 analytically  !
 ! R32   R(25,31)                0.9602         calculate D2E/DX2 analytically  !
 ! R33   R(26,28)                1.4692         calculate D2E/DX2 analytically  !
 ! R34   R(26,29)                1.5204         calculate D2E/DX2 analytically  !
 ! R35   R(26,38)                1.0881         calculate D2E/DX2 analytically  !
 ! R36   R(28,39)                1.0095         calculate D2E/DX2 analytically  !
 ! R37   R(28,40)                1.0157         calculate D2E/DX2 analytically  !
 ! R38   R(29,30)                1.2077         calculate D2E/DX2 analytically  !
 ! R39   R(36,37)                0.9603         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             115.0876         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             112.233          calculate D2E/DX2 analytically  !
 ! A3    A(2,1,35)             108.8185         calculate D2E/DX2 analytically  !
 ! A4    A(11,1,13)            108.3615         calculate D2E/DX2 analytically  !
 ! A5    A(11,1,35)            104.9337         calculate D2E/DX2 analytically  !
 ! A6    A(13,1,35)            106.8572         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,3)              113.019          calculate D2E/DX2 analytically  !
 ! A8    A(1,2,7)              112.7297         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,34)             103.9369         calculate D2E/DX2 analytically  !
 ! A10   A(3,2,7)              111.5933         calculate D2E/DX2 analytically  !
 ! A11   A(3,2,34)             106.9344         calculate D2E/DX2 analytically  !
 ! A12   A(7,2,34)             108.0408         calculate D2E/DX2 analytically  !
 ! A13   A(2,3,4)              111.2044         calculate D2E/DX2 analytically  !
 ! A14   A(2,3,5)              109.3361         calculate D2E/DX2 analytically  !
 ! A15   A(2,3,6)              111.8926         calculate D2E/DX2 analytically  !
 ! A16   A(4,3,5)              107.8695         calculate D2E/DX2 analytically  !
 ! A17   A(4,3,6)              108.3415         calculate D2E/DX2 analytically  !
 ! A18   A(5,3,6)              108.0643         calculate D2E/DX2 analytically  !
 ! A19   A(2,7,8)              112.7439         calculate D2E/DX2 analytically  !
 ! A20   A(2,7,9)              111.2759         calculate D2E/DX2 analytically  !
 ! A21   A(2,7,10)             109.8181         calculate D2E/DX2 analytically  !
 ! A22   A(8,7,9)              108.0653         calculate D2E/DX2 analytically  !
 ! A23   A(8,7,10)             107.1321         calculate D2E/DX2 analytically  !
 ! A24   A(9,7,10)             107.5882         calculate D2E/DX2 analytically  !
 ! A25   A(1,11,12)            123.2875         calculate D2E/DX2 analytically  !
 ! A26   A(1,11,36)            113.7481         calculate D2E/DX2 analytically  !
 ! A27   A(12,11,36)           122.9355         calculate D2E/DX2 analytically  !
 ! A28   A(1,13,14)            108.3773         calculate D2E/DX2 analytically  !
 ! A29   A(1,13,15)            109.8728         calculate D2E/DX2 analytically  !
 ! A30   A(1,13,16)            114.9663         calculate D2E/DX2 analytically  !
 ! A31   A(14,13,15)           106.1382         calculate D2E/DX2 analytically  !
 ! A32   A(14,13,16)           109.1924         calculate D2E/DX2 analytically  !
 ! A33   A(15,13,16)           107.935          calculate D2E/DX2 analytically  !
 ! A34   A(13,16,33)            91.4227         calculate D2E/DX2 analytically  !
 ! A35   A(28,16,33)            91.8531         calculate D2E/DX2 analytically  !
 ! A36   A(18,20,19)           108.2819         calculate D2E/DX2 analytically  !
 ! A37   A(18,20,21)           113.0751         calculate D2E/DX2 analytically  !
 ! A38   A(18,20,27)           107.2818         calculate D2E/DX2 analytically  !
 ! A39   A(19,20,21)           111.1917         calculate D2E/DX2 analytically  !
 ! A40   A(19,20,27)           107.6172         calculate D2E/DX2 analytically  !
 ! A41   A(21,20,27)           109.1795         calculate D2E/DX2 analytically  !
 ! A42   A(17,21,20)           108.1152         calculate D2E/DX2 analytically  !
 ! A43   A(17,21,23)           108.9065         calculate D2E/DX2 analytically  !
 ! A44   A(17,21,26)           108.0321         calculate D2E/DX2 analytically  !
 ! A45   A(20,21,23)           108.9737         calculate D2E/DX2 analytically  !
 ! A46   A(20,21,26)           111.398          calculate D2E/DX2 analytically  !
 ! A47   A(23,21,26)           111.3283         calculate D2E/DX2 analytically  !
 ! A48   A(21,23,22)           110.1952         calculate D2E/DX2 analytically  !
 ! A49   A(21,23,24)           112.6938         calculate D2E/DX2 analytically  !
 ! A50   A(21,23,32)           109.6603         calculate D2E/DX2 analytically  !
 ! A51   A(22,23,24)           108.3725         calculate D2E/DX2 analytically  !
 ! A52   A(22,23,32)           107.6896         calculate D2E/DX2 analytically  !
 ! A53   A(24,23,32)           108.0798         calculate D2E/DX2 analytically  !
 ! A54   A(29,25,31)           109.6522         calculate D2E/DX2 analytically  !
 ! A55   A(21,26,28)           114.773          calculate D2E/DX2 analytically  !
 ! A56   A(21,26,29)           115.135          calculate D2E/DX2 analytically  !
 ! A57   A(21,26,38)           108.4822         calculate D2E/DX2 analytically  !
 ! A58   A(28,26,29)           106.5066         calculate D2E/DX2 analytically  !
 ! A59   A(28,26,38)           106.5468         calculate D2E/DX2 analytically  !
 ! A60   A(29,26,38)           104.6107         calculate D2E/DX2 analytically  !
 ! A61   A(16,28,26)           115.2952         calculate D2E/DX2 analytically  !
 ! A62   A(16,28,39)           104.414          calculate D2E/DX2 analytically  !
 ! A63   A(16,28,40)           108.8303         calculate D2E/DX2 analytically  !
 ! A64   A(26,28,39)           110.3548         calculate D2E/DX2 analytically  !
 ! A65   A(26,28,40)           110.6067         calculate D2E/DX2 analytically  !
 ! A66   A(39,28,40)           106.8629         calculate D2E/DX2 analytically  !
 ! A67   A(25,29,26)           115.3194         calculate D2E/DX2 analytically  !
 ! A68   A(25,29,30)           122.1866         calculate D2E/DX2 analytically  !
 ! A69   A(26,29,30)           122.4687         calculate D2E/DX2 analytically  !
 ! A70   A(11,36,37)           110.219          calculate D2E/DX2 analytically  !
 ! A71   L(13,16,28,33,-1)     183.2759         calculate D2E/DX2 analytically  !
 ! A72   L(13,16,28,33,-2)     183.0713         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)           -78.6297         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)            49.0688         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,34)          165.8069         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           156.8198         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -75.4817         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,34)           41.2564         calculate D2E/DX2 analytically  !
 ! D7    D(35,1,2,3)            38.7678         calculate D2E/DX2 analytically  !
 ! D8    D(35,1,2,7)           166.4663         calculate D2E/DX2 analytically  !
 ! D9    D(35,1,2,34)          -76.7956         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,11,12)         -130.7019         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,11,36)           51.2055         calculate D2E/DX2 analytically  !
 ! D12   D(13,1,11,12)          -4.1473         calculate D2E/DX2 analytically  !
 ! D13   D(13,1,11,36)         177.7602         calculate D2E/DX2 analytically  !
 ! D14   D(35,1,11,12)         109.7279         calculate D2E/DX2 analytically  !
 ! D15   D(35,1,11,36)         -68.3646         calculate D2E/DX2 analytically  !
 ! D16   D(2,1,13,14)          -78.3501         calculate D2E/DX2 analytically  !
 ! D17   D(2,1,13,15)           37.214          calculate D2E/DX2 analytically  !
 ! D18   D(2,1,13,16)          159.1843         calculate D2E/DX2 analytically  !
 ! D19   D(11,1,13,14)         153.4576         calculate D2E/DX2 analytically  !
 ! D20   D(11,1,13,15)         -90.9783         calculate D2E/DX2 analytically  !
 ! D21   D(11,1,13,16)          30.9921         calculate D2E/DX2 analytically  !
 ! D22   D(35,1,13,14)          40.8581         calculate D2E/DX2 analytically  !
 ! D23   D(35,1,13,15)         156.4223         calculate D2E/DX2 analytically  !
 ! D24   D(35,1,13,16)         -81.6074         calculate D2E/DX2 analytically  !
 ! D25   D(1,2,3,4)            -52.0181         calculate D2E/DX2 analytically  !
 ! D26   D(1,2,3,5)           -171.0271         calculate D2E/DX2 analytically  !
 ! D27   D(1,2,3,6)             69.2919         calculate D2E/DX2 analytically  !
 ! D28   D(7,2,3,4)            179.6908         calculate D2E/DX2 analytically  !
 ! D29   D(7,2,3,5)             60.6818         calculate D2E/DX2 analytically  !
 ! D30   D(7,2,3,6)            -58.9993         calculate D2E/DX2 analytically  !
 ! D31   D(34,2,3,4)            61.7424         calculate D2E/DX2 analytically  !
 ! D32   D(34,2,3,5)           -57.2666         calculate D2E/DX2 analytically  !
 ! D33   D(34,2,3,6)          -176.9476         calculate D2E/DX2 analytically  !
 ! D34   D(1,2,7,8)             52.8016         calculate D2E/DX2 analytically  !
 ! D35   D(1,2,7,9)            -68.8047         calculate D2E/DX2 analytically  !
 ! D36   D(1,2,7,10)           172.1814         calculate D2E/DX2 analytically  !
 ! D37   D(3,2,7,8)           -178.7531         calculate D2E/DX2 analytically  !
 ! D38   D(3,2,7,9)             59.6405         calculate D2E/DX2 analytically  !
 ! D39   D(3,2,7,10)           -59.3734         calculate D2E/DX2 analytically  !
 ! D40   D(34,2,7,8)           -61.4711         calculate D2E/DX2 analytically  !
 ! D41   D(34,2,7,9)           176.9226         calculate D2E/DX2 analytically  !
 ! D42   D(34,2,7,10)           57.9087         calculate D2E/DX2 analytically  !
 ! D43   D(1,11,36,37)         177.825          calculate D2E/DX2 analytically  !
 ! D44   D(12,11,36,37)         -0.2752         calculate D2E/DX2 analytically  !
 ! D45   D(1,13,16,33)          66.2584         calculate D2E/DX2 analytically  !
 ! D46   D(14,13,16,33)        -55.7677         calculate D2E/DX2 analytically  !
 ! D47   D(15,13,16,33)       -170.7292         calculate D2E/DX2 analytically  !
 ! D48   D(1,13,28,26)        -162.9792         calculate D2E/DX2 analytically  !
 ! D49   D(1,13,28,39)          74.3501         calculate D2E/DX2 analytically  !
 ! D50   D(1,13,28,40)         -39.489          calculate D2E/DX2 analytically  !
 ! D51   D(14,13,28,26)         73.8492         calculate D2E/DX2 analytically  !
 ! D52   D(14,13,28,39)        -48.8215         calculate D2E/DX2 analytically  !
 ! D53   D(14,13,28,40)       -162.6606         calculate D2E/DX2 analytically  !
 ! D54   D(15,13,28,26)        -41.4795         calculate D2E/DX2 analytically  !
 ! D55   D(15,13,28,39)       -164.1501         calculate D2E/DX2 analytically  !
 ! D56   D(15,13,28,40)         82.0108         calculate D2E/DX2 analytically  !
 ! D57   D(33,16,28,26)        128.7454         calculate D2E/DX2 analytically  !
 ! D58   D(33,16,28,39)          7.5011         calculate D2E/DX2 analytically  !
 ! D59   D(33,16,28,40)       -106.3333         calculate D2E/DX2 analytically  !
 ! D60   D(18,20,21,17)        -54.5877         calculate D2E/DX2 analytically  !
 ! D61   D(18,20,21,23)       -172.8161         calculate D2E/DX2 analytically  !
 ! D62   D(18,20,21,26)         63.9671         calculate D2E/DX2 analytically  !
 ! D63   D(19,20,21,17)       -176.6524         calculate D2E/DX2 analytically  !
 ! D64   D(19,20,21,23)         65.1192         calculate D2E/DX2 analytically  !
 ! D65   D(19,20,21,26)        -58.0976         calculate D2E/DX2 analytically  !
 ! D66   D(27,20,21,17)         64.7574         calculate D2E/DX2 analytically  !
 ! D67   D(27,20,21,23)        -53.4711         calculate D2E/DX2 analytically  !
 ! D68   D(27,20,21,26)       -176.6878         calculate D2E/DX2 analytically  !
 ! D69   D(17,21,23,22)       -177.2773         calculate D2E/DX2 analytically  !
 ! D70   D(17,21,23,24)         61.535          calculate D2E/DX2 analytically  !
 ! D71   D(17,21,23,32)        -58.9035         calculate D2E/DX2 analytically  !
 ! D72   D(20,21,23,22)        -59.5476         calculate D2E/DX2 analytically  !
 ! D73   D(20,21,23,24)        179.2646         calculate D2E/DX2 analytically  !
 ! D74   D(20,21,23,32)         58.8262         calculate D2E/DX2 analytically  !
 ! D75   D(26,21,23,22)         63.7107         calculate D2E/DX2 analytically  !
 ! D76   D(26,21,23,24)        -57.477          calculate D2E/DX2 analytically  !
 ! D77   D(26,21,23,32)       -177.9155         calculate D2E/DX2 analytically  !
 ! D78   D(17,21,26,28)         82.2491         calculate D2E/DX2 analytically  !
 ! D79   D(17,21,26,29)        -41.9572         calculate D2E/DX2 analytically  !
 ! D80   D(17,21,26,38)       -158.7401         calculate D2E/DX2 analytically  !
 ! D81   D(20,21,26,28)        -36.3554         calculate D2E/DX2 analytically  !
 ! D82   D(20,21,26,29)       -160.5618         calculate D2E/DX2 analytically  !
 ! D83   D(20,21,26,38)         82.6554         calculate D2E/DX2 analytically  !
 ! D84   D(23,21,26,28)       -158.2178         calculate D2E/DX2 analytically  !
 ! D85   D(23,21,26,29)         77.5758         calculate D2E/DX2 analytically  !
 ! D86   D(23,21,26,38)        -39.207          calculate D2E/DX2 analytically  !
 ! D87   D(31,25,29,26)       -177.4462         calculate D2E/DX2 analytically  !
 ! D88   D(31,25,29,30)          0.7649         calculate D2E/DX2 analytically  !
 ! D89   D(21,26,28,16)       -161.7783         calculate D2E/DX2 analytically  !
 ! D90   D(21,26,28,39)        -43.8093         calculate D2E/DX2 analytically  !
 ! D91   D(21,26,28,40)         74.2283         calculate D2E/DX2 analytically  !
 ! D92   D(29,26,28,16)        -33.1205         calculate D2E/DX2 analytically  !
 ! D93   D(29,26,28,39)         84.8485         calculate D2E/DX2 analytically  !
 ! D94   D(29,26,28,40)       -157.1139         calculate D2E/DX2 analytically  !
 ! D95   D(38,26,28,16)         78.1334         calculate D2E/DX2 analytically  !
 ! D96   D(38,26,28,39)       -163.8976         calculate D2E/DX2 analytically  !
 ! D97   D(38,26,28,40)        -45.86           calculate D2E/DX2 analytically  !
 ! D98   D(21,26,29,25)        -32.1605         calculate D2E/DX2 analytically  !
 ! D99   D(21,26,29,30)        149.634          calculate D2E/DX2 analytically  !
 ! D100  D(28,26,29,25)       -160.6069         calculate D2E/DX2 analytically  !
 ! D101  D(28,26,29,30)         21.1876         calculate D2E/DX2 analytically  !
 ! D102  D(38,26,29,25)         86.798          calculate D2E/DX2 analytically  !
 ! D103  D(38,26,29,30)        -91.4075         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    224 maximum allowed number of steps=    240.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 14:46:01 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.980060   -0.374700    0.292750
      2          6           0       -4.278230   -0.884220   -0.371520
      3          6           0       -5.539470   -0.395080    0.331720
      4          1           0       -5.502160   -0.605400    1.396590
      5          1           0       -6.402520   -0.909270   -0.079300
      6          1           0       -5.688470    0.669750    0.199570
      7          6           0       -4.324620   -0.599930   -1.869700
      8          1           0       -3.443190   -0.960690   -2.393340
      9          1           0       -4.421270    0.464340   -2.066250
     10          1           0       -5.183300   -1.094130   -2.311390
     11          6           0       -2.607920    1.054160   -0.038490
     12          8           0       -1.505330    1.384040   -0.405670
     13          7           0       -1.823030   -1.237910   -0.008740
     14          1           0       -1.873670   -2.054940    0.580650
     15          1           0       -1.883440   -1.573260   -0.959050
     16         29           0       -0.014270   -0.356970    0.228110
     17          1           0        4.529270   -0.091990    1.059940
     18          1           0        3.641500    2.211160    1.211330
     19          1           0        3.981610    2.471960   -0.495800
     20          6           0        4.285380    1.918370    0.389670
     21          6           0        4.277190    0.413480    0.129700
     22          1           0        5.135070    0.617980   -1.841830
     23          6           0        5.340730    0.084340   -0.916480
     24          1           0        5.395370   -0.972530   -1.137520
     25          8           0        3.688830   -2.325930   -0.309570
     26          6           0        2.879800   -0.074190   -0.316430
     27          1           0        5.293000    2.230880    0.642660
     28          7           0        1.753000    0.606410    0.335930
     29          6           0        2.634830   -1.566110   -0.155920
     30          8           0        1.538930   -2.023150    0.064490
     31          1           0        3.435770   -3.248900   -0.231200
     32          1           0        6.314610    0.404770   -0.560460
     33         17           0       -0.339600   -0.179660    2.553030
     34          1           0       -4.236930   -1.962660   -0.234350
     35          1           0       -3.109870   -0.387320    1.370300
     36          8           0       -3.580150    1.907850    0.147070
     37          1           0       -3.280040    2.799570   -0.045160
     38          1           0        2.775600    0.107760   -1.384130
     39          1           0        1.926550    0.703030    1.325660
     40          1           0        1.638210    1.544510   -0.036020
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544704   0.000000
     3  C    2.559788   1.524641   0.000000
     4  H    2.762729   2.168400   1.086082   0.000000
     5  H    3.483880   2.144441   1.085442   1.755345   0.000000
     6  H    2.904315   2.174797   1.083295   1.758856   1.755261
     7  C    2.556318   1.525620   2.522712   3.472072   2.760234
     8  H    2.788002   2.188811   3.484287   4.327720   3.757001
     9  H    2.888937   2.170526   2.781948   3.782053   3.124120
    10  H    3.486171   2.150886   2.757092   3.753618   2.550078
    11  C    1.513225   2.580341   3.291100   3.631834   4.272670
    12  O    2.399122   3.582617   4.470268   4.814630   5.417403
    13  N    1.474702   2.506933   3.825990   3.988862   4.591809
    14  H    2.032287   2.838859   4.031773   3.991599   4.717900
    15  H    2.050884   2.560271   4.052253   4.425034   4.651551
    16  Cu   2.966547   4.338076   5.526303   5.616405   6.419445
    17  H    7.553711   8.958167  10.099589  10.050200  11.021336
    18  H    7.167672   8.649215   9.584175   9.569423  10.596469
    19  H    7.562416   8.916521   9.977759  10.148555  10.928694
    20  C    7.619329   9.042640  10.093715  10.157718  11.065563
    21  C    7.301746   8.667783   9.851974   9.913567  10.763343
    22  H    8.449685   9.645135  10.940586  11.186362  11.770938
    23  C    8.420719   9.682948  10.962053  11.108299  11.814908
    24  H    8.517682   9.704282  11.048205  11.194314  11.845423
    25  O    6.974538   8.096691   9.449918   9.505025  10.192904
    26  C    5.899099   7.203928   8.450277   8.571690   9.322824
    27  H    8.680726  10.116366  11.150550  11.186973  12.131239
    28  N    4.833870   6.252855   7.360918   7.431745   8.305553
    29  C    5.757408   6.949954   8.272139   8.339296   9.061512
    30  O    4.815679   5.943620   7.268134   7.304892   8.020476
    31  H    7.049711   8.069523   9.434834   9.461733  10.113797
    32  H    9.366239  10.672650  11.914485  12.020255  12.793890
    33  Cl   3.481226   4.956027   5.658557   5.307602   6.649849
    34  H    2.092648   1.087913   2.115267   2.470410   2.413183
    35  H    1.085414   2.155438   2.642284   2.402353   3.635288
    36  O    2.364607   2.924364   3.029277   3.401742   3.994143
    37  H    3.206269   3.830562   3.931011   4.313963   4.848354
    38  H    6.014343   7.194854   8.505138   8.761410   9.326029
    39  H    5.128667   6.625638   7.611519   7.543391   8.599234
    40  H    5.011973   6.404339   7.444215   7.593377   8.406917
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784610   0.000000
     8  H    3.797736   1.086860   0.000000
     9  H    2.604214   1.086574   1.759073   0.000000
    10  H    3.109886   1.084737   1.747142   1.752031   0.000000
    11  C    3.113556   3.006061   3.209769   2.783512   4.051396
    12  O    4.286629   3.745386   3.633716   3.479379   4.827065
    13  N    4.315575   3.182474   2.896219   3.725836   4.076062
    14  H    4.703388   3.758780   3.536296   4.454561   4.498967
    15  H    4.566371   2.781369   2.205731   3.437774   3.598259
    16  Cu   5.766413   4.799891   4.358207   5.035900   5.806146
    17  H   10.282154   9.339816   8.731546   9.497091  10.329771
    18  H    9.510412   8.991887   8.558453   8.877059  10.060397
    19  H    9.861133   8.962007   8.397107   8.780959  10.000447
    20  C   10.053501   9.250875   8.704305   9.162505  10.296931
    21  C    9.969199   8.889080   8.237617   8.971510   9.885984
    22  H   11.014491   9.537810   8.739732   9.560209  10.469984
    23  C   11.100970   9.736316   8.968303   9.836819  10.681281
    24  H   11.284343   9.754646   8.927338   9.964615  10.644295
    25  O    9.857336   8.344367   7.554581   8.754727   9.178197
    26  C    8.615971   7.388689   6.714137   7.527118   8.368615
    27  H   11.100727  10.335572   9.783886  10.238452  11.381343
    28  N    7.442989   6.577045   6.074957   6.626633   7.616587
    29  C    8.625704   7.232184   6.504991   7.586873   8.123544
    30  O    7.713966   6.336234   5.656083   6.800856   7.190011
    31  H    9.939474   8.362140   7.565107   8.881928   9.124615
    32  H   12.030037  10.766464  10.021906  10.841129  11.726653
    33  Cl   5.905140   5.968044   5.891422   6.197783   6.925335
    34  H    3.037242   2.130515   2.509025   3.046337   2.442142
    35  H    3.022777   3.466759   3.821628   3.775576   4.284102
    36  O    2.445539   3.303113   3.834183   2.773083   4.198333
    37  H    3.224370   3.997086   4.436228   3.292493   4.890715
    38  H    8.629277   7.151904   6.390105   7.237912   8.102372
    39  H    7.697903   7.140389   6.740403   7.201170   8.185834
    40  H    7.382476   6.596692   6.136254   6.481196   7.659813
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.208034   0.000000
    13  N    2.422916   2.670788   0.000000
    14  H    3.254068   3.596538   1.008704   0.000000
    15  H    2.876741   3.032296   1.009553   1.613316   0.000000
    16  Cu   2.964689   2.378246   2.025775   2.542588   2.526362
    17  H    7.311613   6.383030   6.542700   6.714204   6.884281
    18  H    6.477341   5.457900   6.576150   7.001033   7.039698
    19  H    6.755827   5.594480   6.906099   7.479029   7.139833
    20  C    6.960443   5.869446   6.887199   7.331955   7.215599
    21  C    6.916899   5.887796   6.321308   6.643006   6.563983
    22  H    7.962172   6.836981   7.430996   7.882598   7.405425
    23  C    8.055585   6.987037   7.341103   7.672385   7.412023
    24  H    8.328745   7.328621   7.310942   7.547361   7.305738
    25  O    7.151752   6.383761   5.626268   5.639799   5.660259
    26  C    5.609411   4.622095   4.854434   5.227198   5.034742
    27  H    8.017055   6.930615   7.943218   8.350644   8.278783
    28  N    4.399806   3.430946   4.038354   4.505042   4.433016
    29  C    5.862255   5.089861   4.472348   4.594351   4.589099
    30  O    5.164960   4.593203   3.453222   3.451561   3.600368
    31  H    7.421567   6.775621   5.634585   5.502254   5.624192
    32  H    8.961345   7.882537   8.320095   8.625557   8.442719
    33  Cl   3.658355   3.543725   3.143743   3.124152   4.081699
    34  H    3.434128   4.323354   2.530430   2.501547   2.493138
    35  H    2.077139   2.977639   2.069109   2.220967   2.887292
    36  O    1.307077   2.210153   3.606599   4.336331   4.027462
    37  H    1.870360   2.298540   4.292488   5.092719   4.680527
    38  H    5.629272   4.573034   4.984970   5.491206   4.971235
    39  H    4.748222   3.903726   4.428004   4.754273   4.991735
    40  H    4.274350   3.169264   4.441035   5.066520   4.793171
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.626652   0.000000
    18  H    4.574567   2.472965   0.000000
    19  H    4.949136   3.048622   1.760109   0.000000
    20  C    4.867265   2.133141   1.084174   1.087564   0.000000
    21  C    4.361182   1.088297   2.192186   2.171626   1.527202
    22  H    5.634792   3.048167   3.753766   2.565055   2.718930
    23  C    5.493711   2.143781   3.455188   2.779372   2.486656
    24  H    5.613204   2.520776   4.327706   3.778231   3.452780
    25  O    4.228339   2.751797   4.785453   4.810421   4.342682
    26  C    2.958400   2.148363   2.852554   2.780115   2.538607
    27  H    5.919116   2.480551   1.746776   1.753270   1.084880
    28  N    2.015681   2.952902   2.628304   3.023037   2.852556
    29  C    2.937215   2.690771   4.141319   4.270286   3.894045
    30  O    2.283716   3.696273   4.864712   5.146516   4.815009
    31  H    4.525152   3.581741   5.651148   5.752929   5.273329
    32  H    6.423147   2.461688   3.680734   3.117747   2.703980
    33  Cl   2.354258   5.093417   4.833770   5.916021   5.520172
    34  H    4.541252   9.056537   9.032188   9.342302   9.385178
    35  H    3.299736   7.651144   7.235908   7.870635   7.808173
    36  O    4.225101   8.402106   7.305948   7.609975   7.869277
    37  H    4.550129   8.400458   7.059229   7.282992   7.628969
    38  H    3.255559   3.014753   3.451157   2.798755   2.950273
    39  H    2.468805   2.734377   2.286609   3.266512   2.813753
    40  H    2.532998   3.498212   2.452239   2.561852   2.707119
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159794   0.000000
    23  C    1.527725   1.087814   0.000000
    24  H    2.185680   1.758844   1.081119   0.000000
    25  O    2.836105   3.620226   2.984378   2.330123   0.000000
    26  C    1.545818   2.809304   2.537985   2.794512   2.392678
    27  H    2.144281   2.966324   2.653456   3.666246   4.923883
    28  N    2.539939   4.022582   3.835739   4.234497   3.572496
    29  C    2.587992   3.723405   3.259499   2.989391   1.308377
    30  O    3.665990   4.851994   4.456175   4.173818   2.203104
    31  H    3.775085   4.520455   3.899868   3.137405   0.960237
    32  H    2.151157   1.754617   1.085296   1.753555   3.796629
    33  Cl   5.247770   7.065624   6.661332   6.865762   5.387875
    34  H    8.846966   9.852821   9.817692   9.725085   7.934437
    35  H    7.533195   8.905473   8.767238   8.886548   7.266532
    36  O    7.998202   9.031863   9.167248   9.513502   8.424457
    37  H    7.926899   8.877017   9.080162   9.522853   8.654814
    38  H    2.154047   2.457013   2.607515   2.844475   2.812742
    39  H    2.653237   4.509415   4.131173   4.572469   3.867067
    40  H    2.875919   4.043196   4.076268   4.654572   4.388642
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.472281   0.000000
    28  N    1.469173   3.906992   0.000000
    29  C    1.520394   4.703268   2.395701   0.000000
    30  O    2.396138   5.702990   2.652186   1.207668   0.000000
    31  H    3.224151   5.851574   4.244616   1.865195   2.277696
    32  H    3.476618   2.413682   4.653220   4.193901   5.393744
    33  Cl   4.313868   6.417663   3.148399   4.255336   3.622176
    34  H    7.363484  10.448660   6.542523   6.883639   5.783902
    35  H    6.230510   8.831345   5.070002   6.059742   5.098276
    36  O    6.773055   8.892848   5.492896   7.126442   6.454809
    37  H    6.802625   8.619369   5.503333   7.352355   6.818587
    38  H    1.088093   3.866888   2.062273   2.080903   2.858082
    39  H    2.051637   3.759495   1.009465   2.801024   3.028672
    40  H    2.059215   3.780106   1.015655   3.268575   3.570456
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.663200   0.000000
    33  Cl   5.605853   7.369796   0.000000
    34  H    7.779765  10.818783   5.112510   0.000000
    35  H    7.321123   9.652775   3.019333   2.515325   0.000000
    36  O    8.715405  10.033251   4.543953   3.944324   2.642964
    37  H    9.039950   9.902419   4.926722   4.861097   3.491239
    38  H    3.610019   3.645715   5.028748   7.401636   6.516958
    39  H    4.507694   4.785549   2.724154   6.894057   5.153288
    40  H    5.123094   4.841773   3.686146   6.845206   5.315446
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960304   0.000000
    38  H    6.780889   6.760877   0.000000
    39  H    5.758855   5.777820   2.901412   0.000000
    40  H    5.234197   5.075869   2.274930   1.626469   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.927630   -0.206653    0.214176
      2          6           0       -4.222177   -0.884711   -0.286321
      3          6           0       -5.486177   -0.248969    0.281717
      4          1           0       -5.439281   -0.181262    1.364672
      5          1           0       -6.344046   -0.861654    0.023142
      6          1           0       -5.651654    0.745333   -0.115157
      7          6           0       -4.281884   -0.991121   -1.807053
      8          1           0       -3.398443   -1.461889   -2.230343
      9          1           0       -4.395402   -0.013063   -2.266575
     10          1           0       -5.135866   -1.592213   -2.100411
     11          6           0       -2.578612    1.095718   -0.472748
     12          8           0       -1.483261    1.335428   -0.922296
     13          7           0       -1.759866   -1.103374    0.130720
     14          1           0       -1.794867   -1.744363    0.908788
     15          1           0       -1.821120   -1.669967   -0.702597
     16         29           0        0.037127   -0.168262    0.118563
     17          1           0        4.581256    0.357113    0.811948
     18          1           0        3.660585    2.611649    0.381845
     19          1           0        3.986401    2.434328   -1.338732
     20          6           0        4.303688    2.127856   -0.344650
     21          6           0        4.316089    0.606329   -0.213707
     22          1           0        5.158827    0.313943   -2.180688
     23          6           0        5.377965    0.035652   -1.152158
     24          1           0        5.446824   -1.041911   -1.097983
     25          8           0        3.765491   -2.162020    0.063028
     26          6           0        2.923343    0.003580   -0.507824
     27          1           0        5.308117    2.507174   -0.189074
     28          7           0        1.790634    0.813257   -0.038928
     29          6           0        2.701366   -1.401550    0.028772
     30          8           0        1.613684   -1.801450    0.368610
     31          1           0        3.526541   -3.037906    0.375729
     32          1           0        6.349171    0.448386   -0.898623
     33         17           0       -0.276600    0.589942    2.325197
     34          1           0       -4.164155   -1.892267    0.119905
     35          1           0       -3.050668    0.053346    1.260783
     36          8           0       -3.562166    1.956116   -0.500778
     37          1           0       -3.276406    2.773442   -0.916113
     38          1           0        2.809965   -0.093132   -1.585664
     39          1           0        1.968773    1.160434    0.892069
     40          1           0        1.659768    1.624491   -0.635861
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6821422      0.1542698      0.1486548
 Leave Link  202 at Fri Jul 23 14:46:01 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2110.5646830182 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2771
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.94D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     180
 GePol: Fraction of low-weight points (<1% of avg)   =       6.50%
 GePol: Cavity surface area                          =    372.724 Ang**2
 GePol: Cavity volume                                =    402.502 Ang**3
 Leave Link  301 at Fri Jul 23 14:46:01 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.01D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   586   586   586   586   586 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Jul 23 14:46:02 2021, MaxMem=  4294967296 cpu:        14.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 14:46:02 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75120612767    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Fri Jul 23 14:46:06 2021, MaxMem=  4294967296 cpu:        65.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23035323.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2756.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.15D-15 for   2075   1706.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2756.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.59D-13 for   2209   2208.
 E= -2903.63830620713    
 DIIS: error= 7.53D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2903.63830620713     IErMin= 1 ErrMin= 7.53D-02
 ErrMax= 7.53D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D+01 BMatP= 1.49D+01
 IDIUse=3 WtCom= 2.47D-01 WtEn= 7.53D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.086 Goal=   None    Shift=    0.000
 Gap=     0.468 Goal=   None    Shift=    0.000
 GapD=    0.468 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=2.61D-02 MaxDP=4.74D+00              OVMax= 6.59D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.18D-02    CP:  1.25D+00
 E= -2904.02678589760     Delta-E=       -0.388479690466 Rises=F Damp=T
 DIIS: error= 4.97D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2904.02678589760     IErMin= 2 ErrMin= 4.97D-02
 ErrMax= 4.97D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D+00 BMatP= 1.49D+01
 IDIUse=3 WtCom= 5.03D-01 WtEn= 4.97D-01
 Coeff-Com:  0.286D+00 0.714D+00
 Coeff-En:   0.365D+00 0.635D+00
 Coeff:      0.326D+00 0.674D+00
 Gap=     0.471 Goal=   None    Shift=    0.000
 Gap=     0.003 Goal=   None    Shift=    0.000
 RMSDP=1.34D-02 MaxDP=3.31D+00 DE=-3.88D-01 OVMax= 7.60D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.70D-03    CP:  9.09D-01  2.60D-01
 E= -2905.03299102098     Delta-E=       -1.006205123380 Rises=F Damp=F
 DIIS: error= 7.00D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.03299102098     IErMin= 3 ErrMin= 7.00D-03
 ErrMax= 7.00D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-01 BMatP= 4.20D+00
 IDIUse=3 WtCom= 9.30D-01 WtEn= 7.00D-02
 Coeff-Com:  0.658D-01 0.110D+00 0.824D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.612D-01 0.102D+00 0.837D+00
 Gap=     0.354 Goal=   None    Shift=    0.000
 Gap=     0.237 Goal=   None    Shift=    0.000
 RMSDP=2.78D-03 MaxDP=5.40D-01 DE=-1.01D+00 OVMax= 5.61D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.55D-03    CP:  8.98D-01  2.08D-01  8.69D-01
 E= -2905.06996561565     Delta-E=       -0.036974594666 Rises=F Damp=F
 DIIS: error= 4.74D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.06996561565     IErMin= 4 ErrMin= 4.74D-03
 ErrMax= 4.74D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-01 BMatP= 2.68D-01
 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.74D-02
 Coeff-Com: -0.385D-02 0.145D-01 0.383D+00 0.606D+00
 Coeff-En:   0.000D+00 0.000D+00 0.209D+00 0.791D+00
 Coeff:     -0.367D-02 0.138D-01 0.375D+00 0.615D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=8.08D-04 MaxDP=1.98D-01 DE=-3.70D-02 OVMax= 2.09D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.62D-04    CP:  9.04D-01  2.28D-01  9.29D-01  8.24D-01
 E= -2905.09110122442     Delta-E=       -0.021135608771 Rises=F Damp=F
 DIIS: error= 2.15D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09110122442     IErMin= 5 ErrMin= 2.15D-03
 ErrMax= 2.15D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-03 BMatP= 1.18D-01
 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.15D-02
 Coeff-Com: -0.922D-02 0.136D-01 0.102D+00 0.233D+00 0.661D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.902D-02 0.133D-01 0.995D-01 0.228D+00 0.668D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.263 Goal=   None    Shift=    0.000
 RMSDP=2.53D-04 MaxDP=4.63D-02 DE=-2.11D-02 OVMax= 9.57D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.07D-04    CP:  9.00D-01  2.36D-01  9.22D-01  8.30D-01  8.92D-01
 E= -2905.09243316033     Delta-E=       -0.001331935912 Rises=F Damp=F
 DIIS: error= 6.44D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09243316033     IErMin= 6 ErrMin= 6.44D-04
 ErrMax= 6.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-03 BMatP= 7.83D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.44D-03
 Coeff-Com: -0.588D-02 0.830D-02-0.164D-01 0.184D-02 0.298D+00 0.714D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.584D-02 0.825D-02-0.163D-01 0.183D-02 0.296D+00 0.716D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.267 Goal=   None    Shift=    0.000
 RMSDP=1.58D-04 MaxDP=2.74D-02 DE=-1.33D-03 OVMax= 8.47D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.83D-05    CP:  9.04D-01  2.44D-01  9.24D-01  8.51D-01  9.54D-01
                    CP:  9.42D-01
 E= -2905.09287704991     Delta-E=       -0.000443889580 Rises=F Damp=F
 DIIS: error= 3.71D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09287704991     IErMin= 7 ErrMin= 3.71D-04
 ErrMax= 3.71D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-04 BMatP= 1.54D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.71D-03
 Coeff-Com: -0.632D-03 0.717D-03-0.223D-01-0.439D-01-0.746D-01 0.167D+00
 Coeff-Com:  0.974D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.630D-03 0.714D-03-0.222D-01-0.437D-01-0.743D-01 0.166D+00
 Coeff:      0.974D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.01D-04 MaxDP=1.53D-02 DE=-4.44D-04 OVMax= 6.32D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.68D-05    CP:  9.06D-01  2.49D-01  9.23D-01  8.60D-01  9.92D-01
                    CP:  1.07D+00  1.38D+00
 E= -2905.09300965956     Delta-E=       -0.000132609647 Rises=F Damp=F
 DIIS: error= 2.09D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09300965956     IErMin= 8 ErrMin= 2.09D-04
 ErrMax= 2.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-05 BMatP= 2.09D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03
 Coeff-Com:  0.741D-03-0.105D-02-0.352D-02-0.141D-01-0.892D-01-0.830D-01
 Coeff-Com:  0.390D+00 0.801D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.739D-03-0.105D-02-0.351D-02-0.141D-01-0.890D-01-0.828D-01
 Coeff:      0.389D+00 0.801D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=3.69D-05 MaxDP=4.31D-03 DE=-1.33D-04 OVMax= 2.93D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.67D-05    CP:  9.06D-01  2.51D-01  9.22D-01  8.59D-01  9.85D-01
                    CP:  1.16D+00  1.51D+00  1.11D+00
 E= -2905.09305007763     Delta-E=       -0.000040418072 Rises=F Damp=F
 DIIS: error= 1.89D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09305007763     IErMin= 9 ErrMin= 1.89D-04
 ErrMax= 1.89D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 5.07D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03
 Coeff-Com: -0.991D-04 0.432D-03 0.413D-02 0.792D-02 0.949D-02-0.259D-01
 Coeff-Com: -0.135D+00 0.434D-01 0.110D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.989D-04 0.431D-03 0.412D-02 0.791D-02 0.947D-02-0.258D-01
 Coeff:     -0.135D+00 0.434D-01 0.110D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.77D-05 MaxDP=2.11D-03 DE=-4.04D-05 OVMax= 3.02D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.06D-05    CP:  9.06D-01  2.52D-01  9.22D-01  8.57D-01  9.68D-01
                    CP:  1.15D+00  1.61D+00  1.25D+00  1.38D+00
 E= -2905.09307396184     Delta-E=       -0.000023884211 Rises=F Damp=F
 DIIS: error= 1.68D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09307396184     IErMin=10 ErrMin= 1.68D-04
 ErrMax= 1.68D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 1.56D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03
 Coeff-Com: -0.297D-03 0.590D-03 0.201D-02 0.588D-02 0.236D-01 0.971D-02
 Coeff-Com: -0.136D+00-0.214D+00 0.147D+00 0.116D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.296D-03 0.589D-03 0.201D-02 0.587D-02 0.235D-01 0.969D-02
 Coeff:     -0.136D+00-0.214D+00 0.147D+00 0.116D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.52D-05 MaxDP=1.76D-03 DE=-2.39D-05 OVMax= 3.53D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.74D-06    CP:  9.06D-01  2.52D-01  9.21D-01  8.57D-01  9.65D-01
                    CP:  1.16D+00  1.63D+00  1.43D+00  1.80D+00  1.36D+00
 E= -2905.09309660064     Delta-E=       -0.000022638799 Rises=F Damp=F
 DIIS: error= 1.43D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09309660064     IErMin=11 ErrMin= 1.43D-04
 ErrMax= 1.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-06 BMatP= 1.05D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03
 Coeff-Com:  0.124D-03-0.583D-03-0.298D-02-0.559D-02-0.258D-02 0.193D-01
 Coeff-Com:  0.893D-01-0.966D-01-0.980D+00 0.316D+00 0.166D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.124D-03-0.583D-03-0.298D-02-0.558D-02-0.257D-02 0.193D-01
 Coeff:      0.891D-01-0.964D-01-0.978D+00 0.315D+00 0.166D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.02D-05 MaxDP=2.24D-03 DE=-2.26D-05 OVMax= 6.68D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.97D-06    CP:  9.06D-01  2.53D-01  9.21D-01  8.58D-01  9.66D-01
                    CP:  1.16D+00  1.68D+00  1.54D+00  2.19D+00  2.39D+00
                    CP:  2.52D+00
 E= -2905.09312896358     Delta-E=       -0.000032362939 Rises=F Damp=F
 DIIS: error= 1.02D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09312896358     IErMin=12 ErrMin= 1.02D-04
 ErrMax= 1.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-06 BMatP= 7.38D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03
 Coeff-Com:  0.382D-03-0.897D-03-0.344D-02-0.754D-02-0.493D-02 0.208D-01
 Coeff-Com:  0.114D+00 0.353D-01-0.510D+00-0.553D+00 0.492D+00 0.142D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.382D-03-0.896D-03-0.343D-02-0.753D-02-0.493D-02 0.208D-01
 Coeff:      0.114D+00 0.353D-01-0.510D+00-0.552D+00 0.492D+00 0.142D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.37D-05 MaxDP=3.60D-03 DE=-3.24D-05 OVMax= 7.48D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.29D-05    CP:  9.06D-01  2.52D-01  9.22D-01  8.58D-01  9.62D-01
                    CP:  1.16D+00  1.70D+00  1.52D+00  2.42D+00  3.00D+00
                    CP:  3.00D+00  2.13D+00
 E= -2905.09315284290     Delta-E=       -0.000023879326 Rises=F Damp=F
 DIIS: error= 6.27D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09315284290     IErMin=13 ErrMin= 6.27D-05
 ErrMax= 6.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-06 BMatP= 5.86D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-03-0.190D-03-0.745D-04-0.661D-03 0.393D-02 0.848D-02
 Coeff-Com:  0.406D-03 0.458D-01 0.250D+00-0.331D+00-0.768D+00 0.539D+00
 Coeff-Com:  0.125D+01
 Coeff:      0.156D-03-0.190D-03-0.745D-04-0.661D-03 0.393D-02 0.848D-02
 Coeff:      0.406D-03 0.458D-01 0.250D+00-0.331D+00-0.768D+00 0.539D+00
 Coeff:      0.125D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.23D-05 MaxDP=4.19D-03 DE=-2.39D-05 OVMax= 6.65D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.78D-06    CP:  9.06D-01  2.51D-01  9.22D-01  8.57D-01  9.66D-01
                    CP:  1.15D+00  1.69D+00  1.52D+00  2.52D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.16D+00
 E= -2905.09316352915     Delta-E=       -0.000010686246 Rises=F Damp=F
 DIIS: error= 2.56D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09316352915     IErMin=14 ErrMin= 2.56D-05
 ErrMax= 2.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-07 BMatP= 2.35D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.174D-04 0.121D-03 0.987D-03 0.165D-02 0.982D-03-0.396D-02
 Coeff-Com: -0.245D-01 0.265D-01 0.228D+00-0.267D-01-0.469D+00-0.184D+00
 Coeff-Com:  0.640D+00 0.811D+00
 Coeff:     -0.174D-04 0.121D-03 0.987D-03 0.165D-02 0.982D-03-0.396D-02
 Coeff:     -0.245D-01 0.265D-01 0.228D+00-0.267D-01-0.469D+00-0.184D+00
 Coeff:      0.640D+00 0.811D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=8.68D-06 MaxDP=9.63D-04 DE=-1.07D-05 OVMax= 2.73D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.11D-06    CP:  9.06D-01  2.51D-01  9.22D-01  8.57D-01  9.68D-01
                    CP:  1.15D+00  1.69D+00  1.51D+00  2.55D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.67D+00  1.51D+00
 E= -2905.09316520858     Delta-E=       -0.000001679433 Rises=F Damp=F
 DIIS: error= 1.25D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09316520858     IErMin=15 ErrMin= 1.25D-05
 ErrMax= 1.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 6.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.321D-04 0.607D-04 0.208D-03 0.393D-03-0.185D-02-0.441D-02
 Coeff-Com: -0.260D-02 0.766D-03-0.221D-01 0.473D-01 0.938D-01-0.147D+00
 Coeff-Com: -0.146D+00 0.198D+00 0.984D+00
 Coeff:     -0.321D-04 0.607D-04 0.208D-03 0.393D-03-0.185D-02-0.441D-02
 Coeff:     -0.260D-02 0.766D-03-0.221D-01 0.473D-01 0.938D-01-0.147D+00
 Coeff:     -0.146D+00 0.198D+00 0.984D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=3.00D-06 MaxDP=4.28D-04 DE=-1.68D-06 OVMax= 7.54D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.06D-06    CP:  9.06D-01  2.51D-01  9.22D-01  8.57D-01  9.68D-01
                    CP:  1.15D+00  1.70D+00  1.49D+00  2.55D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.83D+00  1.67D+00  1.34D+00
 E= -2905.09316545324     Delta-E=       -0.000000244653 Rises=F Damp=F
 DIIS: error= 9.25D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09316545324     IErMin=16 ErrMin= 9.25D-06
 ErrMax= 9.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-08 BMatP= 1.41D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.539D-05-0.702D-05-0.458D-04-0.421D-04-0.424D-03-0.874D-03
 Coeff-Com:  0.163D-02-0.571D-02-0.352D-01 0.273D-01 0.971D-01-0.245D-01
 Coeff-Com: -0.163D+00-0.764D-01 0.378D+00 0.802D+00
 Coeff:     -0.539D-05-0.702D-05-0.458D-04-0.421D-04-0.424D-03-0.874D-03
 Coeff:      0.163D-02-0.571D-02-0.352D-01 0.273D-01 0.971D-01-0.245D-01
 Coeff:     -0.163D+00-0.764D-01 0.378D+00 0.802D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.39D-06 MaxDP=2.21D-04 DE=-2.45D-07 OVMax= 2.42D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.05D-07    CP:  9.06D-01  2.51D-01  9.22D-01  8.57D-01  9.69D-01
                    CP:  1.15D+00  1.69D+00  1.49D+00  2.54D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.87D+00  1.73D+00  1.48D+00
                    CP:  1.18D+00
 E= -2905.09316554140     Delta-E=       -0.000000088168 Rises=F Damp=F
 DIIS: error= 8.59D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09316554140     IErMin=17 ErrMin= 8.59D-06
 ErrMax= 8.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-08 BMatP= 6.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-04-0.224D-04-0.102D-03-0.167D-03 0.886D-03 0.172D-02
 Coeff-Com: -0.188D-03-0.367D-02 0.300D-02-0.632D-03-0.275D-01 0.279D-01
 Coeff-Com:  0.501D-01-0.382D-01-0.284D+00-0.117D+00 0.139D+01
 Coeff:      0.123D-04-0.224D-04-0.102D-03-0.167D-03 0.886D-03 0.172D-02
 Coeff:     -0.188D-03-0.367D-02 0.300D-02-0.632D-03-0.275D-01 0.279D-01
 Coeff:      0.501D-01-0.382D-01-0.284D+00-0.117D+00 0.139D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.02D-06 MaxDP=1.03D-04 DE=-8.82D-08 OVMax= 2.28D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.58D-07    CP:  9.06D-01  2.51D-01  9.22D-01  8.57D-01  9.69D-01
                    CP:  1.15D+00  1.69D+00  1.49D+00  2.54D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.90D+00  1.75D+00  1.53D+00
                    CP:  1.39D+00  1.91D+00
 E= -2905.09316563396     Delta-E=       -0.000000092556 Rises=F Damp=F
 DIIS: error= 7.22D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09316563396     IErMin=18 ErrMin= 7.22D-06
 ErrMax= 7.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 3.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-05 0.895D-05 0.380D-04 0.187D-04 0.244D-03 0.599D-03
 Coeff-Com: -0.536D-03 0.539D-02 0.164D-01-0.247D-01-0.596D-01 0.166D-01
 Coeff-Com:  0.130D+00 0.789D-01-0.296D+00-0.883D+00-0.381D+00 0.240D+01
 Coeff:      0.190D-05 0.895D-05 0.380D-04 0.187D-04 0.244D-03 0.599D-03
 Coeff:     -0.536D-03 0.539D-02 0.164D-01-0.247D-01-0.596D-01 0.166D-01
 Coeff:      0.130D+00 0.789D-01-0.296D+00-0.883D+00-0.381D+00 0.240D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.80D-06 MaxDP=1.77D-04 DE=-9.26D-08 OVMax= 5.55D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.69D-07    CP:  9.06D-01  2.51D-01  9.22D-01  8.57D-01  9.69D-01
                    CP:  1.15D+00  1.69D+00  1.48D+00  2.53D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.95D+00  1.79D+00  1.63D+00
                    CP:  1.88D+00  3.00D+00  2.80D+00
 E= -2905.09316578536     Delta-E=       -0.000000151403 Rises=F Damp=F
 DIIS: error= 3.92D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09316578536     IErMin=19 ErrMin= 3.92D-06
 ErrMax= 3.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-09 BMatP= 2.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.733D-05 0.131D-04 0.119D-03 0.169D-03-0.464D-03-0.120D-02
 Coeff-Com: -0.136D-03 0.463D-02 0.552D-02-0.127D-01 0.197D-03-0.214D-02
 Coeff-Com:  0.273D-03 0.230D-01 0.784D-01-0.736D-01-0.938D+00 0.430D+00
 Coeff-Com:  0.149D+01
 Coeff:     -0.733D-05 0.131D-04 0.119D-03 0.169D-03-0.464D-03-0.120D-02
 Coeff:     -0.136D-03 0.463D-02 0.552D-02-0.127D-01 0.197D-03-0.214D-02
 Coeff:      0.273D-03 0.230D-01 0.784D-01-0.736D-01-0.938D+00 0.430D+00
 Coeff:      0.149D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.56D-06 MaxDP=1.32D-04 DE=-1.51D-07 OVMax= 4.80D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.07D-07    CP:  9.06D-01  2.51D-01  9.22D-01  8.57D-01  9.70D-01
                    CP:  1.15D+00  1.69D+00  1.48D+00  2.53D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.99D+00  1.83D+00  1.72D+00
                    CP:  2.28D+00  3.00D+00  3.00D+00  2.31D+00
 E= -2905.09316584935     Delta-E=       -0.000000063988 Rises=F Damp=F
 DIIS: error= 1.12D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09316584935     IErMin=20 ErrMin= 1.12D-06
 ErrMax= 1.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 9.47D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-05-0.598D-06 0.372D-05 0.639D-05-0.150D-03-0.348D-03
 Coeff-Com:  0.239D-04-0.736D-03-0.218D-02 0.304D-02 0.117D-01-0.273D-02
 Coeff-Com: -0.266D-01-0.159D-01 0.765D-01 0.240D+00-0.214D-01-0.648D+00
 Coeff-Com:  0.241D+00 0.115D+01
 Coeff:     -0.107D-05-0.598D-06 0.372D-05 0.639D-05-0.150D-03-0.348D-03
 Coeff:      0.239D-04-0.736D-03-0.218D-02 0.304D-02 0.117D-01-0.273D-02
 Coeff:     -0.266D-01-0.159D-01 0.765D-01 0.240D+00-0.214D-01-0.648D+00
 Coeff:      0.241D+00 0.115D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=6.14D-07 MaxDP=5.17D-05 DE=-6.40D-08 OVMax= 1.74D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09316585768     Delta-E=       -0.000000008327 Rises=F Damp=F
 DIIS: error= 5.76D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09316585768     IErMin=20 ErrMin= 5.76D-07
 ErrMax= 5.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-10 BMatP= 1.92D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.315D-06-0.150D-04-0.116D-04 0.112D-03 0.200D-03-0.330D-03
 Coeff-Com: -0.116D-02-0.689D-03 0.456D-02 0.185D-03-0.375D-02-0.156D-02
 Coeff-Com:  0.643D-03 0.189D-02 0.198D-01 0.137D+00-0.114D+00-0.232D+00
 Coeff-Com:  0.138D+00 0.105D+01
 Coeff:     -0.315D-06-0.150D-04-0.116D-04 0.112D-03 0.200D-03-0.330D-03
 Coeff:     -0.116D-02-0.689D-03 0.456D-02 0.185D-03-0.375D-02-0.156D-02
 Coeff:      0.643D-03 0.189D-02 0.198D-01 0.137D+00-0.114D+00-0.232D+00
 Coeff:      0.138D+00 0.105D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.71D-07 MaxDP=2.25D-05 DE=-8.33D-09 OVMax= 3.64D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.66D-07    CP:  1.00D+00
 E= -2905.09316585841     Delta-E=       -0.000000000730 Rises=F Damp=F
 DIIS: error= 4.28D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09316585841     IErMin=20 ErrMin= 4.28D-07
 ErrMax= 4.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 3.91D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.639D-05-0.660D-05 0.403D-04 0.105D-03-0.112D-04-0.110D-03
 Coeff-Com: -0.550D-03 0.570D-03-0.721D-03-0.503D-03 0.309D-02 0.348D-02
 Coeff-Com: -0.946D-02-0.430D-01 0.215D-01 0.108D+00-0.877D-01-0.195D+00
 Coeff-Com:  0.175D+00 0.102D+01
 Coeff:     -0.639D-05-0.660D-05 0.403D-04 0.105D-03-0.112D-04-0.110D-03
 Coeff:     -0.550D-03 0.570D-03-0.721D-03-0.503D-03 0.309D-02 0.348D-02
 Coeff:     -0.946D-02-0.430D-01 0.215D-01 0.108D+00-0.877D-01-0.195D+00
 Coeff:      0.175D+00 0.102D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=5.87D-08 MaxDP=7.08D-06 DE=-7.30D-10 OVMax= 1.15D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.00D-08    CP:  1.00D+00  1.26D+00
 E= -2905.09316585851     Delta-E=       -0.000000000101 Rises=F Damp=F
 DIIS: error= 3.62D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09316585851     IErMin=20 ErrMin= 3.62D-07
 ErrMax= 3.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-11 BMatP= 1.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-05-0.130D-04-0.970D-05 0.103D-03 0.240D-03-0.103D-03
 Coeff-Com: -0.947D-03-0.665D-04 0.829D-03 0.103D-02 0.682D-03-0.303D-02
 Coeff-Com: -0.192D-01-0.308D-01 0.685D-01 0.321D-01-0.104D+00-0.234D+00
 Coeff-Com:  0.356D+00 0.933D+00
 Coeff:     -0.167D-05-0.130D-04-0.970D-05 0.103D-03 0.240D-03-0.103D-03
 Coeff:     -0.947D-03-0.665D-04 0.829D-03 0.103D-02 0.682D-03-0.303D-02
 Coeff:     -0.192D-01-0.308D-01 0.685D-01 0.321D-01-0.104D+00-0.234D+00
 Coeff:      0.356D+00 0.933D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=3.95D-08 MaxDP=5.60D-06 DE=-1.01D-10 OVMax= 8.21D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.21D-08    CP:  1.00D+00  1.38D+00  1.63D+00
 E= -2905.09316585862     Delta-E=       -0.000000000111 Rises=F Damp=F
 DIIS: error= 3.12D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09316585862     IErMin=20 ErrMin= 3.12D-07
 ErrMax= 3.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-11 BMatP= 7.76D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.398D-05-0.207D-04-0.446D-04-0.172D-03 0.186D-03 0.402D-03
 Coeff-Com:  0.321D-03-0.301D-03-0.156D-02-0.162D-02 0.519D-02 0.243D-01
 Coeff-Com: -0.191D-02-0.692D-01 0.306D-01 0.132D+00-0.224D-01-0.670D+00
 Coeff-Com: -0.323D+00 0.190D+01
 Coeff:      0.398D-05-0.207D-04-0.446D-04-0.172D-03 0.186D-03 0.402D-03
 Coeff:      0.321D-03-0.301D-03-0.156D-02-0.162D-02 0.519D-02 0.243D-01
 Coeff:     -0.191D-02-0.692D-01 0.306D-01 0.132D+00-0.224D-01-0.670D+00
 Coeff:     -0.323D+00 0.190D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=5.83D-08 MaxDP=8.49D-06 DE=-1.11D-10 OVMax= 1.39D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.96D-08    CP:  1.00D+00  1.55D+00  2.49D+00  1.99D+00
 E= -2905.09316585887     Delta-E=       -0.000000000252 Rises=F Damp=F
 DIIS: error= 2.29D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09316585887     IErMin=20 ErrMin= 2.29D-07
 ErrMax= 2.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-11 BMatP= 5.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-04-0.621D-04-0.221D-03-0.258D-03 0.935D-03 0.623D-03
 Coeff-Com: -0.940D-03-0.151D-02-0.261D-03 0.621D-02 0.215D-01 0.142D-01
 Coeff-Com: -0.736D-01-0.421D-02 0.134D+00 0.156D+00-0.511D+00-0.897D+00
 Coeff-Com:  0.544D+00 0.161D+01
 Coeff:     -0.113D-04-0.621D-04-0.221D-03-0.258D-03 0.935D-03 0.623D-03
 Coeff:     -0.940D-03-0.151D-02-0.261D-03 0.621D-02 0.215D-01 0.142D-01
 Coeff:     -0.736D-01-0.421D-02 0.134D+00 0.156D+00-0.511D+00-0.897D+00
 Coeff:      0.544D+00 0.161D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=6.82D-08 MaxDP=8.14D-06 DE=-2.52D-10 OVMax= 1.68D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.17D-08    CP:  1.00D+00  1.67D+00  3.00D+00  3.00D+00  2.04D+00
 E= -2905.09316585907     Delta-E=       -0.000000000197 Rises=F Damp=F
 DIIS: error= 1.23D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09316585907     IErMin=20 ErrMin= 1.23D-07
 ErrMax= 1.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 2.90D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.326D-04 0.131D-04-0.111D-03 0.185D-03 0.275D-04-0.210D-03
 Coeff-Com:  0.949D-04 0.664D-03-0.220D-03-0.432D-02 0.905D-02 0.731D-02
 Coeff-Com: -0.209D-01-0.217D-01 0.758D-01 0.191D+00-0.125D+00-0.892D+00
 Coeff-Com:  0.528D+00 0.125D+01
 Coeff:     -0.326D-04 0.131D-04-0.111D-03 0.185D-03 0.275D-04-0.210D-03
 Coeff:      0.949D-04 0.664D-03-0.220D-03-0.432D-02 0.905D-02 0.731D-02
 Coeff:     -0.209D-01-0.217D-01 0.758D-01 0.191D+00-0.125D+00-0.892D+00
 Coeff:      0.528D+00 0.125D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=4.87D-08 MaxDP=6.84D-06 DE=-1.97D-10 OVMax= 1.18D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.31D-08    CP:  1.00D+00  1.73D+00  3.00D+00  3.00D+00  2.79D+00
                    CP:  2.12D+00
 E= -2905.09316585910     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 4.33D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09316585910     IErMin=20 ErrMin= 4.33D-08
 ErrMax= 4.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 1.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.586D-04 0.952D-04-0.183D-03-0.216D-03 0.182D-03 0.399D-03
 Coeff-Com:  0.208D-03-0.152D-02-0.580D-02-0.201D-02 0.187D-01-0.216D-02
 Coeff-Com: -0.354D-01-0.231D-01 0.155D+00 0.193D+00-0.273D+00-0.307D+00
 Coeff-Com:  0.192D+00 0.109D+01
 Coeff:      0.586D-04 0.952D-04-0.183D-03-0.216D-03 0.182D-03 0.399D-03
 Coeff:      0.208D-03-0.152D-02-0.580D-02-0.201D-02 0.187D-01-0.216D-02
 Coeff:     -0.354D-01-0.231D-01 0.155D+00 0.193D+00-0.273D+00-0.307D+00
 Coeff:      0.192D+00 0.109D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.42D-08 MaxDP=1.88D-06 DE=-2.64D-11 OVMax= 3.70D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  8.33D-09    CP:  1.00D+00  1.74D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.38D+00  1.09D+00
 E= -2905.09316585911     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 1.90D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09316585911     IErMin=20 ErrMin= 1.90D-08
 ErrMax= 1.90D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-13 BMatP= 1.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.425D-04-0.360D-04 0.270D-04 0.486D-04-0.161D-03-0.233D-03
 Coeff-Com:  0.391D-03 0.160D-02-0.298D-02-0.266D-02 0.655D-02 0.648D-02
 Coeff-Com: -0.222D-01-0.478D-01 0.396D-01 0.221D+00-0.160D+00-0.294D+00
 Coeff-Com:  0.133D+00 0.112D+01
 Coeff:      0.425D-04-0.360D-04 0.270D-04 0.486D-04-0.161D-03-0.233D-03
 Coeff:      0.391D-03 0.160D-02-0.298D-02-0.266D-02 0.655D-02 0.648D-02
 Coeff:     -0.222D-01-0.478D-01 0.396D-01 0.221D+00-0.160D+00-0.294D+00
 Coeff:      0.133D+00 0.112D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=7.25D-09 MaxDP=2.04D-06 DE=-1.55D-11 OVMax= 1.09D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.69D-09    CP:  1.00D+00  1.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.41D+00  1.20D+00  1.65D+00
 E= -2905.09316585910     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 1.08D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09316585911     IErMin=20 ErrMin= 1.08D-08
 ErrMax= 1.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-13 BMatP= 6.75D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.249D-04 0.364D-05-0.898D-04-0.344D-04 0.719D-04 0.627D-03
 Coeff-Com:  0.147D-02-0.915D-03-0.528D-02 0.251D-02 0.130D-01 0.130D-02
 Coeff-Com: -0.652D-01-0.583D-01 0.166D+00 0.723D-01-0.192D+00-0.424D+00
 Coeff-Com:  0.495D+00 0.994D+00
 Coeff:      0.249D-04 0.364D-05-0.898D-04-0.344D-04 0.719D-04 0.627D-03
 Coeff:      0.147D-02-0.915D-03-0.528D-02 0.251D-02 0.130D-01 0.130D-02
 Coeff:     -0.652D-01-0.583D-01 0.166D+00 0.723D-01-0.192D+00-0.424D+00
 Coeff:      0.495D+00 0.994D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=5.51D-09 MaxDP=1.13D-06 DE= 9.09D-12 OVMax= 7.05D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.56D-09    CP:  1.00D+00  1.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.43D+00  1.24D+00  2.21D+00  1.53D+00
 E= -2905.09316585921     Delta-E=       -0.000000000104 Rises=F Damp=F
 DIIS: error= 4.24D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09316585921     IErMin=20 ErrMin= 4.24D-09
 ErrMax= 4.24D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-14 BMatP= 2.80D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.361D-05-0.967D-05 0.102D-04 0.696D-06 0.634D-04 0.503D-03
 Coeff-Com:  0.272D-03-0.194D-02 0.267D-03 0.414D-02 0.164D-02-0.174D-01
 Coeff-Com: -0.210D-01 0.258D-01 0.402D-01-0.135D-01-0.139D+00-0.549D-01
 Coeff-Com:  0.253D+00 0.922D+00
 Coeff:     -0.361D-05-0.967D-05 0.102D-04 0.696D-06 0.634D-04 0.503D-03
 Coeff:      0.272D-03-0.194D-02 0.267D-03 0.414D-02 0.164D-02-0.174D-01
 Coeff:     -0.210D-01 0.258D-01 0.402D-01-0.135D-01-0.139D+00-0.549D-01
 Coeff:      0.253D+00 0.922D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.94D-09 MaxDP=4.99D-07 DE=-1.04D-10 OVMax= 1.37D-07

 Error on total polarization charges =  0.01674
 SCF Done:  E(UBHandHLYP) =  -2905.09316586     A.U. after   30 cycles
            NFock= 30  Conv=0.19D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900575062695D+03 PE=-1.109516425573D+04 EE= 3.178931344156D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Fri Jul 23 14:59:57 2021, MaxMem=  4294967296 cpu:     13243.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.11935219D+03


 **** Warning!!: The largest beta MO coefficient is  0.11930263D+03

 Leave Link  801 at Fri Jul 23 14:59:57 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Jul 23 14:59:59 2021, MaxMem=  4294967296 cpu:        25.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 14:59:59 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     237
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 23 15:13:44 2021, MaxMem=  4294967296 cpu:     13158.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.65D+02 2.80D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+01 5.01D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 4.05D-01 1.31D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.82D-03 1.28D-02.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.90D-05 6.92D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.82D-07 4.33D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.90D-09 3.22D-06.
     38 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.84D-11 4.21D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.63D-13 3.04D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.31D-15 4.50D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.26D-15 2.70D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 1.75D-15 2.81D-09.
      3 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 3.36D-15 3.71D-09.
      1 vectors produced by pass 13 Test12= 8.78D-14 1.00D-09 XBig12= 6.71D-16 1.08D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 6.64D-15
 Solved reduced A of dimension   879 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      219.10 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 23 16:36:25 2021, MaxMem=  4294967296 cpu:     78947.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.39606-102.74447 -39.76889 -34.85948 -34.82649
 Alpha  occ. eigenvalues --  -34.82047 -19.76563 -19.76239 -19.72250 -19.71632
 Alpha  occ. eigenvalues --  -14.86551 -14.86464 -10.77387 -10.76824 -10.66853
 Alpha  occ. eigenvalues --  -10.66360 -10.61063 -10.60983 -10.57870 -10.57781
 Alpha  occ. eigenvalues --  -10.57221 -10.57164  -9.82113  -7.47157  -7.46865
 Alpha  occ. eigenvalues --   -7.46863  -4.79656  -3.26951  -3.20428  -3.19256
 Alpha  occ. eigenvalues --   -1.31214  -1.30743  -1.21359  -1.20840  -1.09210
 Alpha  occ. eigenvalues --   -1.08940  -0.93917  -0.93795  -0.86438  -0.85901
 Alpha  occ. eigenvalues --   -0.85478  -0.80206  -0.79685  -0.75022  -0.74949
 Alpha  occ. eigenvalues --   -0.69694  -0.69548  -0.66617  -0.65677  -0.65147
 Alpha  occ. eigenvalues --   -0.64038  -0.63407  -0.59981  -0.59426  -0.58756
 Alpha  occ. eigenvalues --   -0.58638  -0.57850  -0.56808  -0.56435  -0.55598
 Alpha  occ. eigenvalues --   -0.55205  -0.54886  -0.53953  -0.53241  -0.52379
 Alpha  occ. eigenvalues --   -0.52201  -0.50324  -0.49374  -0.48203  -0.47820
 Alpha  occ. eigenvalues --   -0.46907  -0.46354  -0.45567  -0.45296  -0.44070
 Alpha  occ. eigenvalues --   -0.43807  -0.42176  -0.41653  -0.41304  -0.41225
 Alpha  occ. eigenvalues --   -0.40823  -0.40270  -0.39673  -0.38963  -0.34936
 Alpha  occ. eigenvalues --   -0.34226  -0.34176
 Alpha virt. eigenvalues --   -0.00739   0.00728   0.01402   0.01579   0.01697
 Alpha virt. eigenvalues --    0.02466   0.02637   0.02806   0.03455   0.04242
 Alpha virt. eigenvalues --    0.04271   0.04519   0.05131   0.05511   0.05709
 Alpha virt. eigenvalues --    0.05898   0.06509   0.06575   0.06879   0.07564
 Alpha virt. eigenvalues --    0.08150   0.08310   0.08691   0.09072   0.09334
 Alpha virt. eigenvalues --    0.09837   0.10186   0.10594   0.10793   0.11063
 Alpha virt. eigenvalues --    0.11476   0.11758   0.12197   0.12500   0.12720
 Alpha virt. eigenvalues --    0.13245   0.13513   0.14060   0.14084   0.14340
 Alpha virt. eigenvalues --    0.14638   0.14797   0.15095   0.15243   0.15415
 Alpha virt. eigenvalues --    0.15509   0.15911   0.16157   0.16216   0.16473
 Alpha virt. eigenvalues --    0.16697   0.17045   0.17313   0.17685   0.17816
 Alpha virt. eigenvalues --    0.17976   0.18597   0.18838   0.19083   0.19354
 Alpha virt. eigenvalues --    0.19720   0.19939   0.20269   0.20481   0.20894
 Alpha virt. eigenvalues --    0.21209   0.21505   0.21648   0.22001   0.22327
 Alpha virt. eigenvalues --    0.22652   0.22962   0.23663   0.24149   0.24344
 Alpha virt. eigenvalues --    0.24617   0.25143   0.25221   0.25431   0.25892
 Alpha virt. eigenvalues --    0.26286   0.26653   0.26804   0.27075   0.27655
 Alpha virt. eigenvalues --    0.27990   0.28239   0.28724   0.28915   0.29479
 Alpha virt. eigenvalues --    0.29709   0.30034   0.30536   0.31187   0.31380
 Alpha virt. eigenvalues --    0.31673   0.32042   0.32701   0.33264   0.33457
 Alpha virt. eigenvalues --    0.33586   0.33965   0.34332   0.34482   0.34878
 Alpha virt. eigenvalues --    0.35369   0.35895   0.36104   0.36717   0.36848
 Alpha virt. eigenvalues --    0.37057   0.37264   0.37856   0.37977   0.38567
 Alpha virt. eigenvalues --    0.39686   0.40082   0.40347   0.40494   0.41194
 Alpha virt. eigenvalues --    0.41630   0.42154   0.42963   0.43869   0.44268
 Alpha virt. eigenvalues --    0.44956   0.45442   0.45985   0.46386   0.46623
 Alpha virt. eigenvalues --    0.47814   0.48176   0.48240   0.49280   0.49445
 Alpha virt. eigenvalues --    0.50695   0.51255   0.51905   0.52473   0.53111
 Alpha virt. eigenvalues --    0.53839   0.54652   0.55337   0.55489   0.56867
 Alpha virt. eigenvalues --    0.57280   0.58358   0.58573   0.59719   0.59912
 Alpha virt. eigenvalues --    0.61393   0.61622   0.61799   0.62457   0.62884
 Alpha virt. eigenvalues --    0.64186   0.64545   0.65511   0.66305   0.67371
 Alpha virt. eigenvalues --    0.68062   0.69567   0.70008   0.70191   0.71971
 Alpha virt. eigenvalues --    0.72087   0.72386   0.73359   0.73541   0.74380
 Alpha virt. eigenvalues --    0.75290   0.75440   0.75508   0.76096   0.76776
 Alpha virt. eigenvalues --    0.77284   0.77511   0.78036   0.78345   0.79015
 Alpha virt. eigenvalues --    0.80031   0.80364   0.80823   0.81532   0.82204
 Alpha virt. eigenvalues --    0.82610   0.82638   0.83739   0.84266   0.84391
 Alpha virt. eigenvalues --    0.84802   0.85342   0.86695   0.87238   0.88593
 Alpha virt. eigenvalues --    0.89388   0.91218   0.92320   0.94321   0.94939
 Alpha virt. eigenvalues --    0.95831   0.97659   0.99282   1.00400   1.01920
 Alpha virt. eigenvalues --    1.03395   1.04193   1.05493   1.07139   1.07222
 Alpha virt. eigenvalues --    1.08704   1.09180   1.11682   1.12272   1.12898
 Alpha virt. eigenvalues --    1.13939   1.14683   1.15978   1.16678   1.18739
 Alpha virt. eigenvalues --    1.20708   1.20857   1.21373   1.21777   1.23077
 Alpha virt. eigenvalues --    1.23912   1.25144   1.27320   1.27979   1.28920
 Alpha virt. eigenvalues --    1.29423   1.30497   1.31211   1.32593   1.33551
 Alpha virt. eigenvalues --    1.33910   1.36093   1.37967   1.38481   1.39791
 Alpha virt. eigenvalues --    1.40312   1.42977   1.44043   1.48712   1.48845
 Alpha virt. eigenvalues --    1.49889   1.52431   1.53432   1.53932   1.54269
 Alpha virt. eigenvalues --    1.55092   1.56093   1.56460   1.56731   1.57911
 Alpha virt. eigenvalues --    1.59027   1.59589   1.60070   1.61533   1.62385
 Alpha virt. eigenvalues --    1.63123   1.63782   1.64990   1.66062   1.66843
 Alpha virt. eigenvalues --    1.67134   1.67805   1.68220   1.69109   1.69792
 Alpha virt. eigenvalues --    1.70887   1.71641   1.72809   1.73177   1.73647
 Alpha virt. eigenvalues --    1.74455   1.75529   1.76102   1.77306   1.77941
 Alpha virt. eigenvalues --    1.79363   1.79903   1.80799   1.81405   1.81923
 Alpha virt. eigenvalues --    1.82907   1.84854   1.85832   1.86764   1.87766
 Alpha virt. eigenvalues --    1.88432   1.88858   1.89902   1.90712   1.91255
 Alpha virt. eigenvalues --    1.92198   1.93021   1.94156   1.95051   1.95749
 Alpha virt. eigenvalues --    1.97494   1.98251   1.99224   2.00745   2.01689
 Alpha virt. eigenvalues --    2.02825   2.04667   2.06549   2.07708   2.08959
 Alpha virt. eigenvalues --    2.10001   2.10906   2.12166   2.12506   2.13438
 Alpha virt. eigenvalues --    2.15230   2.16637   2.17340   2.17557   2.19483
 Alpha virt. eigenvalues --    2.20508   2.21145   2.22244   2.24657   2.25552
 Alpha virt. eigenvalues --    2.26271   2.27392   2.28261   2.29076   2.30248
 Alpha virt. eigenvalues --    2.32178   2.32951   2.34884   2.37601   2.39366
 Alpha virt. eigenvalues --    2.41239   2.42835   2.44295   2.45633   2.48600
 Alpha virt. eigenvalues --    2.48784   2.49318   2.51695   2.53073   2.57789
 Alpha virt. eigenvalues --    2.58884   2.59374   2.59863   2.61008   2.63072
 Alpha virt. eigenvalues --    2.63254   2.63628   2.64139   2.64509   2.65062
 Alpha virt. eigenvalues --    2.66206   2.66345   2.67199   2.68125   2.68647
 Alpha virt. eigenvalues --    2.70872   2.71633   2.72903   2.73298   2.74049
 Alpha virt. eigenvalues --    2.74998   2.76408   2.76721   2.77579   2.79180
 Alpha virt. eigenvalues --    2.80334   2.80440   2.82298   2.83557   2.84081
 Alpha virt. eigenvalues --    2.84738   2.85410   2.88156   2.89183   2.89390
 Alpha virt. eigenvalues --    2.91269   2.93042   2.96074   2.96497   2.97722
 Alpha virt. eigenvalues --    2.98890   3.00342   3.01518   3.01917   3.02911
 Alpha virt. eigenvalues --    3.05743   3.06965   3.07941   3.09112   3.11247
 Alpha virt. eigenvalues --    3.11687   3.13061   3.13442   3.15786   3.17011
 Alpha virt. eigenvalues --    3.17903   3.19042   3.19839   3.22373   3.23898
 Alpha virt. eigenvalues --    3.26794   3.28475   3.30480   3.32952   3.33876
 Alpha virt. eigenvalues --    3.34618   3.36133   3.37999   3.39990   3.41964
 Alpha virt. eigenvalues --    3.44234   3.49137   3.50173   3.59906   3.61510
 Alpha virt. eigenvalues --    3.71908   3.74835   3.74951   3.76462   3.83610
 Alpha virt. eigenvalues --    3.84731   3.94407   3.94675   3.95027   3.95181
 Alpha virt. eigenvalues --    3.97795   3.98599   3.98891   3.99558   3.99689
 Alpha virt. eigenvalues --    4.00459   4.02121   4.02527   4.02684   4.04311
 Alpha virt. eigenvalues --    4.04658   4.06722   4.07661   4.09400   4.13454
 Alpha virt. eigenvalues --    4.21653   4.22692   4.24865   4.25922   4.28801
 Alpha virt. eigenvalues --    4.39813   4.41396   4.46581   4.47506   4.49907
 Alpha virt. eigenvalues --    4.52679   4.86954   4.88177   4.97419   4.98701
 Alpha virt. eigenvalues --    5.18492   5.19547   5.24332   5.28479   5.43809
 Alpha virt. eigenvalues --    5.46240   5.60578   5.62004   5.84693   5.85062
 Alpha virt. eigenvalues --    6.09147   6.11952   7.59088   7.62907   7.65257
 Alpha virt. eigenvalues --    7.73996   7.78683  10.09905  10.11632  10.13563
 Alpha virt. eigenvalues --   10.24585  24.20595  24.21216  24.23920  24.25373
 Alpha virt. eigenvalues --   24.26654  24.28709  24.42081  24.42225  24.42519
 Alpha virt. eigenvalues --   24.43091  26.33156  26.61369  26.79824  32.96637
 Alpha virt. eigenvalues --   36.08275  36.12334  43.70307  43.71985  43.80274
 Alpha virt. eigenvalues --   50.47702  50.49642  50.61534  50.61971 185.49978
 Alpha virt. eigenvalues --  217.15461 982.29018
  Beta  occ. eigenvalues -- -325.39595-102.74382 -39.73996 -34.81610 -34.80772
  Beta  occ. eigenvalues --  -34.80594 -19.76561 -19.76238 -19.72190 -19.71582
  Beta  occ. eigenvalues --  -14.86370 -14.86287 -10.77387 -10.76823 -10.66857
  Beta  occ. eigenvalues --  -10.66366 -10.61059 -10.60977 -10.57870 -10.57780
  Beta  occ. eigenvalues --  -10.57219 -10.57164  -9.82049  -7.46935  -7.46828
  Beta  occ. eigenvalues --   -7.46826  -4.73194  -3.15435  -3.15418  -3.13940
  Beta  occ. eigenvalues --   -1.31175  -1.30713  -1.21278  -1.20771  -1.08895
  Beta  occ. eigenvalues --   -1.08654  -0.93846  -0.93730  -0.86148  -0.85696
  Beta  occ. eigenvalues --   -0.85424  -0.80203  -0.79671  -0.74933  -0.74885
  Beta  occ. eigenvalues --   -0.69617  -0.69487  -0.66326  -0.65541  -0.64120
  Beta  occ. eigenvalues --   -0.63280  -0.60017  -0.58953  -0.58748  -0.58477
  Beta  occ. eigenvalues --   -0.57363  -0.56665  -0.54964  -0.54304  -0.54136
  Beta  occ. eigenvalues --   -0.53249  -0.52585  -0.52332  -0.52159  -0.51601
  Beta  occ. eigenvalues --   -0.50196  -0.49164  -0.48926  -0.47791  -0.46999
  Beta  occ. eigenvalues --   -0.46324  -0.45540  -0.45292  -0.44000  -0.43821
  Beta  occ. eigenvalues --   -0.42212  -0.41922  -0.41445  -0.41205  -0.40940
  Beta  occ. eigenvalues --   -0.40190  -0.39953  -0.39355  -0.35832  -0.34054
  Beta  occ. eigenvalues --   -0.33994
  Beta virt. eigenvalues --   -0.06786  -0.00447   0.00741   0.01414   0.01586
  Beta virt. eigenvalues --    0.01723   0.02535   0.02655   0.02838   0.03461
  Beta virt. eigenvalues --    0.04250   0.04469   0.04579   0.05183   0.05580
  Beta virt. eigenvalues --    0.05717   0.05909   0.06525   0.06630   0.06901
  Beta virt. eigenvalues --    0.07599   0.08213   0.08322   0.08753   0.09104
  Beta virt. eigenvalues --    0.09522   0.09968   0.10200   0.10736   0.10806
  Beta virt. eigenvalues --    0.11078   0.11486   0.11791   0.12212   0.12537
  Beta virt. eigenvalues --    0.12725   0.13270   0.13533   0.14098   0.14178
  Beta virt. eigenvalues --    0.14374   0.14648   0.14850   0.15102   0.15264
  Beta virt. eigenvalues --    0.15427   0.15515   0.15965   0.16179   0.16237
  Beta virt. eigenvalues --    0.16491   0.16716   0.17066   0.17322   0.17706
  Beta virt. eigenvalues --    0.17852   0.17997   0.18631   0.18853   0.19106
  Beta virt. eigenvalues --    0.19373   0.19747   0.19960   0.20294   0.20526
  Beta virt. eigenvalues --    0.20955   0.21226   0.21540   0.21685   0.22040
  Beta virt. eigenvalues --    0.22350   0.22671   0.23017   0.23698   0.24174
  Beta virt. eigenvalues --    0.24358   0.24648   0.25159   0.25245   0.25453
  Beta virt. eigenvalues --    0.25920   0.26320   0.26707   0.26835   0.27116
  Beta virt. eigenvalues --    0.27690   0.28035   0.28248   0.28766   0.28930
  Beta virt. eigenvalues --    0.29504   0.29741   0.30058   0.30558   0.31213
  Beta virt. eigenvalues --    0.31393   0.31685   0.32069   0.32735   0.33346
  Beta virt. eigenvalues --    0.33562   0.33622   0.34000   0.34372   0.34519
  Beta virt. eigenvalues --    0.34901   0.35390   0.35928   0.36135   0.36775
  Beta virt. eigenvalues --    0.36865   0.37087   0.37292   0.37872   0.38051
  Beta virt. eigenvalues --    0.38585   0.39712   0.40113   0.40397   0.40580
  Beta virt. eigenvalues --    0.41217   0.41669   0.42236   0.43002   0.43941
  Beta virt. eigenvalues --    0.44322   0.44988   0.45477   0.46055   0.46407
  Beta virt. eigenvalues --    0.46655   0.47858   0.48228   0.48284   0.49298
  Beta virt. eigenvalues --    0.49503   0.50746   0.51329   0.52037   0.52524
  Beta virt. eigenvalues --    0.53172   0.53901   0.54718   0.55403   0.55560
  Beta virt. eigenvalues --    0.56927   0.57320   0.58429   0.58624   0.59780
  Beta virt. eigenvalues --    0.59934   0.61431   0.61700   0.61841   0.62500
  Beta virt. eigenvalues --    0.62909   0.64253   0.64580   0.65576   0.66357
  Beta virt. eigenvalues --    0.67401   0.68080   0.69586   0.70102   0.70215
  Beta virt. eigenvalues --    0.72008   0.72159   0.72530   0.73406   0.73665
  Beta virt. eigenvalues --    0.74420   0.75332   0.75476   0.75531   0.76108
  Beta virt. eigenvalues --    0.76805   0.77338   0.77557   0.78071   0.78411
  Beta virt. eigenvalues --    0.79083   0.80104   0.80384   0.80866   0.81543
  Beta virt. eigenvalues --    0.82319   0.82631   0.82716   0.83767   0.84290
  Beta virt. eigenvalues --    0.84497   0.84902   0.85441   0.86725   0.87367
  Beta virt. eigenvalues --    0.88692   0.89557   0.91306   0.92389   0.94473
  Beta virt. eigenvalues --    0.95065   0.96034   0.97736   0.99359   1.00481
  Beta virt. eigenvalues --    1.01991   1.03583   1.04261   1.05583   1.07254
  Beta virt. eigenvalues --    1.07310   1.08894   1.09269   1.11819   1.12394
  Beta virt. eigenvalues --    1.13059   1.13976   1.14747   1.16061   1.16774
  Beta virt. eigenvalues --    1.18802   1.20792   1.20902   1.21420   1.21805
  Beta virt. eigenvalues --    1.23153   1.23941   1.25217   1.27346   1.28015
  Beta virt. eigenvalues --    1.28989   1.29514   1.30567   1.31240   1.32652
  Beta virt. eigenvalues --    1.33607   1.33974   1.36149   1.38009   1.38510
  Beta virt. eigenvalues --    1.39863   1.40445   1.43073   1.44117   1.48746
  Beta virt. eigenvalues --    1.48887   1.49923   1.52494   1.53471   1.54047
  Beta virt. eigenvalues --    1.54392   1.55118   1.56125   1.56479   1.56745
  Beta virt. eigenvalues --    1.57925   1.59065   1.59692   1.60491   1.61590
  Beta virt. eigenvalues --    1.62400   1.63234   1.64087   1.65059   1.66128
  Beta virt. eigenvalues --    1.67015   1.67172   1.67862   1.68332   1.69155
  Beta virt. eigenvalues --    1.69946   1.70991   1.71700   1.72824   1.73263
  Beta virt. eigenvalues --    1.74256   1.74594   1.75567   1.76170   1.77389
  Beta virt. eigenvalues --    1.77996   1.79419   1.80029   1.80858   1.81448
  Beta virt. eigenvalues --    1.82126   1.82945   1.84916   1.85863   1.86909
  Beta virt. eigenvalues --    1.87850   1.88703   1.88910   1.89992   1.90855
  Beta virt. eigenvalues --    1.91315   1.92242   1.93328   1.94629   1.95156
  Beta virt. eigenvalues --    1.96102   1.97563   1.98387   1.99568   2.00822
  Beta virt. eigenvalues --    2.01848   2.02876   2.04866   2.06690   2.07894
  Beta virt. eigenvalues --    2.09008   2.10054   2.10977   2.12261   2.12719
  Beta virt. eigenvalues --    2.13538   2.15316   2.16924   2.17399   2.17641
  Beta virt. eigenvalues --    2.19710   2.20640   2.21265   2.22369   2.24816
  Beta virt. eigenvalues --    2.25617   2.26928   2.27468   2.28435   2.29280
  Beta virt. eigenvalues --    2.30392   2.32713   2.33662   2.35212   2.38274
  Beta virt. eigenvalues --    2.39450   2.42204   2.43233   2.44366   2.45776
  Beta virt. eigenvalues --    2.48668   2.48981   2.49528   2.51723   2.53233
  Beta virt. eigenvalues --    2.57852   2.58970   2.59431   2.59942   2.61131
  Beta virt. eigenvalues --    2.63081   2.63348   2.63694   2.64196   2.64706
  Beta virt. eigenvalues --    2.65102   2.66218   2.66395   2.67337   2.68143
  Beta virt. eigenvalues --    2.68731   2.71055   2.71762   2.73033   2.73348
  Beta virt. eigenvalues --    2.74150   2.75050   2.76433   2.76822   2.77826
  Beta virt. eigenvalues --    2.79242   2.80374   2.80485   2.82327   2.83589
  Beta virt. eigenvalues --    2.84109   2.84751   2.85448   2.88183   2.89211
  Beta virt. eigenvalues --    2.89413   2.91322   2.93168   2.96130   2.96562
  Beta virt. eigenvalues --    2.97780   2.98957   3.00509   3.01601   3.02044
  Beta virt. eigenvalues --    3.02946   3.05820   3.07000   3.07969   3.09147
  Beta virt. eigenvalues --    3.11304   3.11734   3.13175   3.13482   3.15815
  Beta virt. eigenvalues --    3.17086   3.17920   3.19077   3.19923   3.22434
  Beta virt. eigenvalues --    3.23996   3.26836   3.28570   3.30530   3.32967
  Beta virt. eigenvalues --    3.33893   3.34650   3.36183   3.38050   3.40045
  Beta virt. eigenvalues --    3.42000   3.44294   3.49186   3.50216   3.59932
  Beta virt. eigenvalues --    3.61522   3.72046   3.74912   3.75027   3.76548
  Beta virt. eigenvalues --    3.83710   3.84776   3.94435   3.94680   3.95033
  Beta virt. eigenvalues --    3.95207   3.97839   3.98610   3.99012   3.99880
  Beta virt. eigenvalues --    4.00080   4.00549   4.02268   4.03070   4.04266
  Beta virt. eigenvalues --    4.05705   4.07232   4.08029   4.10182   4.10839
  Beta virt. eigenvalues --    4.19482   4.22184   4.22868   4.24888   4.26846
  Beta virt. eigenvalues --    4.29396   4.40203   4.41727   4.46587   4.47535
  Beta virt. eigenvalues --    4.50131   4.52864   4.87065   4.88286   4.97511
  Beta virt. eigenvalues --    4.98797   5.18493   5.19549   5.24378   5.28517
  Beta virt. eigenvalues --    5.43946   5.46371   5.60593   5.62015   5.84711
  Beta virt. eigenvalues --    5.85083   6.09187   6.12002   7.61047   7.64726
  Beta virt. eigenvalues --    7.67247   7.76680   7.88196  10.10340  10.14390
  Beta virt. eigenvalues --   10.15683  10.28260  24.20594  24.21215  24.23917
  Beta virt. eigenvalues --   24.25371  24.26658  24.28711  24.42082  24.42226
  Beta virt. eigenvalues --   24.42520  24.43092  26.33188  26.61402  26.79972
  Beta virt. eigenvalues --   32.99451  36.08425  36.12486  43.72679  43.73624
  Beta virt. eigenvalues --   43.83070  50.47712  50.49651  50.61572  50.62003
  Beta virt. eigenvalues --  185.50975 217.15509 982.29210
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   15.969958  -3.017014  -0.027696   0.023950   0.062716  -0.069144
     2  C   -3.017014   8.674456  -0.296335  -0.047151  -0.090383   0.069410
     3  C   -0.027696  -0.296335   5.891726   0.406315   0.418775   0.385137
     4  H    0.023950  -0.047151   0.406315   0.565864  -0.012640  -0.050615
     5  H    0.062716  -0.090383   0.418775  -0.012640   0.529130  -0.036832
     6  H   -0.069144   0.069410   0.385137  -0.050615  -0.036832   0.537729
     7  C    0.476141  -0.400716  -0.246364   0.008002  -0.010931  -0.020041
     8  H   -0.132057   0.002424   0.030227  -0.003865   0.000584  -0.001760
     9  H    0.022684   0.045162  -0.013213  -0.002454   0.004431   0.005674
    10  H    0.014295  -0.060212   0.000637   0.001962  -0.004376   0.002936
    11  C   -4.858972  -0.121917   0.347824   0.001871  -0.009157   0.003707
    12  O    0.020099   0.014254  -0.004102   0.000211   0.000317   0.001109
    13  N   -1.257151  -0.160935   0.072421  -0.008580  -0.010691   0.007861
    14  H   -0.092799   0.003506   0.011374  -0.000789  -0.000165   0.001462
    15  H   -0.002082   0.031923  -0.009585   0.000917   0.000151   0.000249
    16  Cu   0.510074   0.267428  -0.087647   0.004200  -0.000788  -0.010704
    17  H   -0.000626  -0.000234   0.000009   0.000003  -0.000001   0.000001
    18  H   -0.000298  -0.000149  -0.000059  -0.000029  -0.000001   0.000014
    19  H    0.001530  -0.000347   0.000023   0.000003   0.000000  -0.000001
    20  C    0.000340   0.000530  -0.000114  -0.000001  -0.000003  -0.000006
    21  C   -0.009579   0.002227   0.000086   0.000029   0.000011  -0.000024
    22  H   -0.000363   0.000039  -0.000004   0.000000   0.000000   0.000000
    23  C    0.002974   0.000121  -0.000012  -0.000003   0.000001  -0.000001
    24  H    0.000243   0.000008   0.000001   0.000000   0.000000   0.000000
    25  O   -0.002048   0.000068   0.000004   0.000000   0.000000   0.000001
    26  C   -0.073564  -0.023557  -0.001083  -0.000132  -0.000037   0.000152
    27  H   -0.000268   0.000096  -0.000005   0.000001   0.000000  -0.000001
    28  N   -0.219587   0.016681   0.000192  -0.000275   0.000024   0.000353
    29  C    0.061448   0.015841   0.001054   0.000351   0.000039  -0.000106
    30  O   -0.033536   0.002154  -0.000204   0.000015  -0.000004  -0.000004
    31  H   -0.000591   0.000171   0.000029   0.000004  -0.000001   0.000001
    32  H    0.000133  -0.000019   0.000001   0.000000   0.000000   0.000000
    33  Cl  -0.428761  -0.106846   0.015081  -0.003447  -0.000211   0.003129
    34  H   -0.121110   0.576695  -0.059167  -0.012151  -0.010993   0.010265
    35  H    0.309769   0.121083  -0.120499  -0.028538   0.000552   0.005981
    36  O   -0.013614  -0.006227   0.052224   0.004079   0.002105  -0.019977
    37  H   -0.109626   0.009058  -0.005456   0.000286  -0.000597   0.000483
    38  H    0.001436  -0.002050   0.000344   0.000022  -0.000001   0.000021
    39  H    0.010332  -0.000800   0.001474   0.000651   0.000022  -0.000227
    40  H   -0.025905   0.003930  -0.000062  -0.000081   0.000024   0.000071
               7          8          9         10         11         12
     1  C    0.476141  -0.132057   0.022684   0.014295  -4.858972   0.020099
     2  C   -0.400716   0.002424   0.045162  -0.060212  -0.121917   0.014254
     3  C   -0.246364   0.030227  -0.013213   0.000637   0.347824  -0.004102
     4  H    0.008002  -0.003865  -0.002454   0.001962   0.001871   0.000211
     5  H   -0.010931   0.000584   0.004431  -0.004376  -0.009157   0.000317
     6  H   -0.020041  -0.001760   0.005674   0.002936   0.003707   0.001109
     7  C    6.036493   0.332301   0.386613   0.412726  -0.311399  -0.022585
     8  H    0.332301   0.594825  -0.044373  -0.029692   0.101808  -0.000945
     9  H    0.386613  -0.044373   0.510913  -0.019475  -0.071204   0.006183
    10  H    0.412726  -0.029692  -0.019475   0.510952  -0.021347  -0.001634
    11  C   -0.311399   0.101808  -0.071204  -0.021347   9.588764   0.423021
    12  O   -0.022585  -0.000945   0.006183  -0.001634   0.423021   7.921796
    13  N   -0.026123   0.048932  -0.024932   0.000450   0.886449  -0.042656
    14  H   -0.003968   0.006294  -0.000756  -0.000079   0.058651   0.005553
    15  H   -0.005205  -0.002721   0.000050  -0.000821  -0.030745  -0.001203
    16  Cu   0.122357  -0.037893   0.006406   0.007725  -1.273179   0.104078
    17  H   -0.000024   0.000012   0.000000  -0.000002   0.000974   0.000238
    18  H   -0.000130   0.000019   0.000000  -0.000003   0.000394   0.000088
    19  H    0.000001   0.000020   0.000014  -0.000002   0.000291   0.000337
    20  C    0.000407  -0.000121  -0.000044   0.000027  -0.010109  -0.003547
    21  C   -0.000877   0.000243   0.000000  -0.000027   0.012799   0.003052
    22  H   -0.000001  -0.000021  -0.000001  -0.000001   0.000178   0.000028
    23  C    0.000105  -0.000010  -0.000006   0.000003  -0.004617  -0.000441
    24  H    0.000011   0.000012   0.000002   0.000001  -0.000241  -0.000058
    25  O   -0.000031   0.000022  -0.000006   0.000001   0.000667   0.000061
    26  C    0.002255  -0.002197   0.001061  -0.000496   0.131795   0.008237
    27  H    0.000019  -0.000007  -0.000003   0.000001  -0.000550  -0.000176
    28  N   -0.003259   0.000734   0.000146  -0.000156   0.174620  -0.014220
    29  C    0.001226   0.000769  -0.000593   0.000505  -0.098876  -0.004572
    30  O    0.000349  -0.000234   0.000044   0.000047   0.012220   0.002333
    31  H   -0.000113   0.000034  -0.000012   0.000005   0.000225   0.000086
    32  H   -0.000003   0.000001   0.000001   0.000000   0.000007   0.000018
    33  Cl  -0.014261   0.004194   0.000604  -0.000915   0.551348   0.015059
    34  H   -0.065755  -0.011602   0.009205  -0.001464  -0.046027   0.000935
    35  H   -0.015039  -0.000194   0.001775  -0.007216  -0.082257  -0.009108
    36  O   -0.016065   0.001000   0.003558   0.001423   0.214252  -0.109694
    37  H    0.003799   0.001455  -0.003954   0.000168   0.092001  -0.008247
    38  H   -0.000939   0.000583   0.000105  -0.000042   0.008538   0.002847
    39  H    0.001318  -0.000409   0.000087   0.000055  -0.002935   0.000179
    40  H   -0.002400   0.000466   0.000133  -0.000158   0.013296   0.003979
              13         14         15         16         17         18
     1  C   -1.257151  -0.092799  -0.002082   0.510074  -0.000626  -0.000298
     2  C   -0.160935   0.003506   0.031923   0.267428  -0.000234  -0.000149
     3  C    0.072421   0.011374  -0.009585  -0.087647   0.000009  -0.000059
     4  H   -0.008580  -0.000789   0.000917   0.004200   0.000003  -0.000029
     5  H   -0.010691  -0.000165   0.000151  -0.000788  -0.000001  -0.000001
     6  H    0.007861   0.001462   0.000249  -0.010704   0.000001   0.000014
     7  C   -0.026123  -0.003968  -0.005205   0.122357  -0.000024  -0.000130
     8  H    0.048932   0.006294  -0.002721  -0.037893   0.000012   0.000019
     9  H   -0.024932  -0.000756   0.000050   0.006406   0.000000   0.000000
    10  H    0.000450  -0.000079  -0.000821   0.007725  -0.000002  -0.000003
    11  C    0.886449   0.058651  -0.030745  -1.273179   0.000974   0.000394
    12  O   -0.042656   0.005553  -0.001203   0.104078   0.000238   0.000088
    13  N    6.951771   0.353146   0.338507  -0.166622   0.000231   0.001989
    14  H    0.353146   0.355299  -0.021340  -0.037634   0.000053   0.000125
    15  H    0.338507  -0.021340   0.375685  -0.019192  -0.000010   0.000157
    16  Cu  -0.166622  -0.037634  -0.019192  31.576419   0.007217   0.025050
    17  H    0.000231   0.000053  -0.000010   0.007217   0.503455  -0.008538
    18  H    0.001989   0.000125   0.000157   0.025050  -0.008538   0.595061
    19  H    0.000144   0.000103   0.000001   0.015544   0.011299  -0.042945
    20  C    0.001541  -0.000500   0.000164   0.069748  -0.086626   0.383757
    21  C    0.008233   0.002130   0.002798  -0.236340   0.649422  -0.013821
    22  H   -0.000311  -0.000103   0.000051  -0.004659   0.012774  -0.006122
    23  C   -0.001213   0.000455  -0.000582  -0.023478  -0.168491   0.029309
    24  H    0.000015   0.000109  -0.000063  -0.008242  -0.009165  -0.003451
    25  O   -0.000043   0.000210   0.000144  -0.025509  -0.011954   0.000752
    26  C   -0.086427  -0.009327   0.002307  -0.739236  -0.009504  -0.059115
    27  H   -0.000083  -0.000045   0.000008  -0.006007  -0.013864  -0.035272
    28  N   -0.005743   0.000578   0.001998  -0.473726  -0.022197   0.012976
    29  C   -0.018629   0.013857  -0.005220   0.185173  -0.109636   0.009790
    30  O   -0.013645  -0.004274  -0.000152   0.171416  -0.000493  -0.000962
    31  H   -0.000503   0.000250  -0.000020   0.014554   0.001803   0.000409
    32  H    0.000080   0.000023   0.000020   0.003642  -0.009227   0.006202
    33  Cl   0.095984   0.053953   0.010200  -1.125764   0.000878  -0.005050
    34  H   -0.057204  -0.002139  -0.004490   0.043529   0.000002  -0.000016
    35  H    0.002406  -0.015296   0.006357   0.007796  -0.000165   0.001501
    36  O   -0.011954  -0.000602  -0.003386   0.010151  -0.000006  -0.000091
    37  H    0.010291   0.000473  -0.000757  -0.008069   0.000003  -0.000145
    38  H    0.004844   0.001663   0.000336   0.015981   0.013405   0.002290
    39  H   -0.021169  -0.003539   0.000187  -0.018710  -0.001291  -0.046245
    40  H    0.000383   0.000692   0.000855  -0.053842   0.000056  -0.002604
              19         20         21         22         23         24
     1  C    0.001530   0.000340  -0.009579  -0.000363   0.002974   0.000243
     2  C   -0.000347   0.000530   0.002227   0.000039   0.000121   0.000008
     3  C    0.000023  -0.000114   0.000086  -0.000004  -0.000012   0.000001
     4  H    0.000003  -0.000001   0.000029   0.000000  -0.000003   0.000000
     5  H    0.000000  -0.000003   0.000011   0.000000   0.000001   0.000000
     6  H   -0.000001  -0.000006  -0.000024   0.000000  -0.000001   0.000000
     7  C    0.000001   0.000407  -0.000877  -0.000001   0.000105   0.000011
     8  H    0.000020  -0.000121   0.000243  -0.000021  -0.000010   0.000012
     9  H    0.000014  -0.000044   0.000000  -0.000001  -0.000006   0.000002
    10  H   -0.000002   0.000027  -0.000027  -0.000001   0.000003   0.000001
    11  C    0.000291  -0.010109   0.012799   0.000178  -0.004617  -0.000241
    12  O    0.000337  -0.003547   0.003052   0.000028  -0.000441  -0.000058
    13  N    0.000144   0.001541   0.008233  -0.000311  -0.001213   0.000015
    14  H    0.000103  -0.000500   0.002130  -0.000103   0.000455   0.000109
    15  H    0.000001   0.000164   0.002798   0.000051  -0.000582  -0.000063
    16  Cu   0.015544   0.069748  -0.236340  -0.004659  -0.023478  -0.008242
    17  H    0.011299  -0.086626   0.649422   0.012774  -0.168491  -0.009165
    18  H   -0.042945   0.383757  -0.013821  -0.006122   0.029309  -0.003451
    19  H    0.523590   0.379426   0.074529   0.007611  -0.063271  -0.001781
    20  C    0.379426   6.267475  -1.195872  -0.036437  -0.104673   0.042777
    21  C    0.074529  -1.195872   9.359325   0.182829  -0.343805  -0.125909
    22  H    0.007611  -0.036437   0.182829   0.526847   0.323459  -0.046609
    23  C   -0.063271  -0.104673  -0.343805   0.323459   6.170073   0.431515
    24  H   -0.001781   0.042777  -0.125909  -0.046609   0.431515   0.546056
    25  O   -0.000231   0.032112  -0.077912  -0.001125  -0.010719   0.002996
    26  C    0.012973   0.812518  -3.115790  -0.084892  -0.684095   0.070013
    27  H   -0.037454   0.442362  -0.092504   0.004342   0.023565   0.002530
    28  N   -0.027605  -0.078618   0.074936  -0.001107   0.139463  -0.001114
    29  C   -0.044329  -0.163876   0.296232  -0.019566   0.627096  -0.025658
    30  O   -0.000272   0.019202  -0.021085   0.001550  -0.024395   0.001131
    31  H   -0.000558  -0.011529  -0.002935   0.000608   0.017044  -0.007974
    32  H    0.002317   0.006346  -0.101350  -0.028017   0.390368  -0.019994
    33  Cl   0.000851  -0.020255  -0.001599  -0.000041   0.000296   0.000609
    34  H   -0.000007  -0.000051  -0.000215   0.000009  -0.000016  -0.000007
    35  H   -0.000189   0.000509  -0.001409   0.000029   0.000212  -0.000019
    36  O   -0.000005   0.000162  -0.000037   0.000000  -0.000002   0.000002
    37  H    0.000027   0.000045   0.000141  -0.000003  -0.000041   0.000005
    38  H    0.009597  -0.029276   0.108135   0.006120  -0.091112  -0.004091
    39  H    0.006874   0.025658   0.060561   0.000368  -0.047165   0.002384
    40  H   -0.008165  -0.002692   0.056301   0.002209   0.009676  -0.000010
              25         26         27         28         29         30
     1  C   -0.002048  -0.073564  -0.000268  -0.219587   0.061448  -0.033536
     2  C    0.000068  -0.023557   0.000096   0.016681   0.015841   0.002154
     3  C    0.000004  -0.001083  -0.000005   0.000192   0.001054  -0.000204
     4  H    0.000000  -0.000132   0.000001  -0.000275   0.000351   0.000015
     5  H    0.000000  -0.000037   0.000000   0.000024   0.000039  -0.000004
     6  H    0.000001   0.000152  -0.000001   0.000353  -0.000106  -0.000004
     7  C   -0.000031   0.002255   0.000019  -0.003259   0.001226   0.000349
     8  H    0.000022  -0.002197  -0.000007   0.000734   0.000769  -0.000234
     9  H   -0.000006   0.001061  -0.000003   0.000146  -0.000593   0.000044
    10  H    0.000001  -0.000496   0.000001  -0.000156   0.000505   0.000047
    11  C    0.000667   0.131795  -0.000550   0.174620  -0.098876   0.012220
    12  O    0.000061   0.008237  -0.000176  -0.014220  -0.004572   0.002333
    13  N   -0.000043  -0.086427  -0.000083  -0.005743  -0.018629  -0.013645
    14  H    0.000210  -0.009327  -0.000045   0.000578   0.013857  -0.004274
    15  H    0.000144   0.002307   0.000008   0.001998  -0.005220  -0.000152
    16  Cu  -0.025509  -0.739236  -0.006007  -0.473726   0.185173   0.171416
    17  H   -0.011954  -0.009504  -0.013864  -0.022197  -0.109636  -0.000493
    18  H    0.000752  -0.059115  -0.035272   0.012976   0.009790  -0.000962
    19  H   -0.000231   0.012973  -0.037454  -0.027605  -0.044329  -0.000272
    20  C    0.032112   0.812518   0.442362  -0.078618  -0.163876   0.019202
    21  C   -0.077912  -3.115790  -0.092504   0.074936   0.296232  -0.021085
    22  H   -0.001125  -0.084892   0.004342  -0.001107  -0.019566   0.001550
    23  C   -0.010719  -0.684095   0.023565   0.139463   0.627096  -0.024395
    24  H    0.002996   0.070013   0.002530  -0.001114  -0.025658   0.001131
    25  O    7.819687   0.110865   0.000088  -0.011133   0.219465  -0.082062
    26  C    0.110865  14.972356  -0.028110  -1.016765  -3.969405   0.110541
    27  H    0.000088  -0.028110   0.544478   0.017126   0.014809   0.000590
    28  N   -0.011133  -1.016765   0.017126   7.092665   0.385049  -0.020416
    29  C    0.219465  -3.969405   0.014809   0.385049   8.105953   0.208384
    30  O   -0.082062   0.110541   0.000590  -0.020416   0.208384   7.992311
    31  H    0.230123  -0.123727  -0.000212   0.003206   0.114651  -0.013796
    32  H   -0.002071   0.083414  -0.003296  -0.011629  -0.014348  -0.000390
    33  Cl   0.001933   0.232538  -0.001235   0.142520  -0.021390  -0.016035
    34  H   -0.000015   0.002760  -0.000001   0.001486  -0.001537   0.000418
    35  H   -0.000065   0.005313  -0.000052   0.003469  -0.012148  -0.000504
    36  O    0.000000  -0.001682   0.000011  -0.001329   0.000005   0.000030
    37  H   -0.000001   0.000523   0.000014   0.001795  -0.000840   0.000011
    38  H   -0.004697   0.371894  -0.006563  -0.038636  -0.086806  -0.013312
    39  H   -0.004282   0.051645   0.004554   0.292570  -0.064629   0.002424
    40  H    0.000512  -0.165027   0.002423   0.401951   0.056833   0.001542
              31         32         33         34         35         36
     1  C   -0.000591   0.000133  -0.428761  -0.121110   0.309769  -0.013614
     2  C    0.000171  -0.000019  -0.106846   0.576695   0.121083  -0.006227
     3  C    0.000029   0.000001   0.015081  -0.059167  -0.120499   0.052224
     4  H    0.000004   0.000000  -0.003447  -0.012151  -0.028538   0.004079
     5  H   -0.000001   0.000000  -0.000211  -0.010993   0.000552   0.002105
     6  H    0.000001   0.000000   0.003129   0.010265   0.005981  -0.019977
     7  C   -0.000113  -0.000003  -0.014261  -0.065755  -0.015039  -0.016065
     8  H    0.000034   0.000001   0.004194  -0.011602  -0.000194   0.001000
     9  H   -0.000012   0.000001   0.000604   0.009205   0.001775   0.003558
    10  H    0.000005   0.000000  -0.000915  -0.001464  -0.007216   0.001423
    11  C    0.000225   0.000007   0.551348  -0.046027  -0.082257   0.214252
    12  O    0.000086   0.000018   0.015059   0.000935  -0.009108  -0.109694
    13  N   -0.000503   0.000080   0.095984  -0.057204   0.002406  -0.011954
    14  H    0.000250   0.000023   0.053953  -0.002139  -0.015296  -0.000602
    15  H   -0.000020   0.000020   0.010200  -0.004490   0.006357  -0.003386
    16  Cu   0.014554   0.003642  -1.125764   0.043529   0.007796   0.010151
    17  H    0.001803  -0.009227   0.000878   0.000002  -0.000165  -0.000006
    18  H    0.000409   0.006202  -0.005050  -0.000016   0.001501  -0.000091
    19  H   -0.000558   0.002317   0.000851  -0.000007  -0.000189  -0.000005
    20  C   -0.011529   0.006346  -0.020255  -0.000051   0.000509   0.000162
    21  C   -0.002935  -0.101350  -0.001599  -0.000215  -0.001409  -0.000037
    22  H    0.000608  -0.028017  -0.000041   0.000009   0.000029   0.000000
    23  C    0.017044   0.390368   0.000296  -0.000016   0.000212  -0.000002
    24  H   -0.007974  -0.019994   0.000609  -0.000007  -0.000019   0.000002
    25  O    0.230123  -0.002071   0.001933  -0.000015  -0.000065   0.000000
    26  C   -0.123727   0.083414   0.232538   0.002760   0.005313  -0.001682
    27  H   -0.000212  -0.003296  -0.001235  -0.000001  -0.000052   0.000011
    28  N    0.003206  -0.011629   0.142520   0.001486   0.003469  -0.001329
    29  C    0.114651  -0.014348  -0.021390  -0.001537  -0.012148   0.000005
    30  O   -0.013796  -0.000390  -0.016035   0.000418  -0.000504   0.000030
    31  H    0.409849   0.000384  -0.000351  -0.000011  -0.000228  -0.000005
    32  H    0.000384   0.528096   0.000020  -0.000001   0.000008  -0.000001
    33  Cl  -0.000351   0.000020  18.177159  -0.004742   0.046269  -0.003750
    34  H   -0.000011  -0.000001  -0.004742   0.544186   0.000890  -0.000641
    35  H   -0.000228   0.000008   0.046269   0.000890   0.566214  -0.023169
    36  O   -0.000005  -0.000001  -0.003750  -0.000641  -0.023169   7.834810
    37  H   -0.000005  -0.000003   0.001518  -0.001344   0.002348   0.252587
    38  H    0.002057   0.003264   0.011009  -0.000150  -0.000757  -0.000118
    39  H   -0.000975  -0.001819   0.043106   0.000587  -0.017629   0.001057
    40  H    0.000371  -0.001210   0.015335   0.000166   0.001672  -0.000784
              37         38         39         40
     1  C   -0.109626   0.001436   0.010332  -0.025905
     2  C    0.009058  -0.002050  -0.000800   0.003930
     3  C   -0.005456   0.000344   0.001474  -0.000062
     4  H    0.000286   0.000022   0.000651  -0.000081
     5  H   -0.000597  -0.000001   0.000022   0.000024
     6  H    0.000483   0.000021  -0.000227   0.000071
     7  C    0.003799  -0.000939   0.001318  -0.002400
     8  H    0.001455   0.000583  -0.000409   0.000466
     9  H   -0.003954   0.000105   0.000087   0.000133
    10  H    0.000168  -0.000042   0.000055  -0.000158
    11  C    0.092001   0.008538  -0.002935   0.013296
    12  O   -0.008247   0.002847   0.000179   0.003979
    13  N    0.010291   0.004844  -0.021169   0.000383
    14  H    0.000473   0.001663  -0.003539   0.000692
    15  H   -0.000757   0.000336   0.000187   0.000855
    16  Cu  -0.008069   0.015981  -0.018710  -0.053842
    17  H    0.000003   0.013405  -0.001291   0.000056
    18  H   -0.000145   0.002290  -0.046245  -0.002604
    19  H    0.000027   0.009597   0.006874  -0.008165
    20  C    0.000045  -0.029276   0.025658  -0.002692
    21  C    0.000141   0.108135   0.060561   0.056301
    22  H   -0.000003   0.006120   0.000368   0.002209
    23  C   -0.000041  -0.091112  -0.047165   0.009676
    24  H    0.000005  -0.004091   0.002384  -0.000010
    25  O   -0.000001  -0.004697  -0.004282   0.000512
    26  C    0.000523   0.371894   0.051645  -0.165027
    27  H    0.000014  -0.006563   0.004554   0.002423
    28  N    0.001795  -0.038636   0.292570   0.401951
    29  C   -0.000840  -0.086806  -0.064629   0.056833
    30  O    0.000011  -0.013312   0.002424   0.001542
    31  H   -0.000005   0.002057  -0.000975   0.000371
    32  H   -0.000003   0.003264  -0.001819  -0.001210
    33  Cl   0.001518   0.011009   0.043106   0.015335
    34  H   -0.001344  -0.000150   0.000587   0.000166
    35  H    0.002348  -0.000757  -0.017629   0.001672
    36  O    0.252587  -0.000118   0.001057  -0.000784
    37  H    0.394044   0.000133   0.000668  -0.000585
    38  H    0.000133   0.397033   0.006797  -0.006684
    39  H    0.000668   0.006797   0.522186  -0.040400
    40  H   -0.000585  -0.006684  -0.040400   0.363679
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.160168  -0.020064   0.004582   0.000136   0.000079   0.001192
     2  C   -0.020064  -0.005654  -0.003499  -0.001550  -0.000072   0.000193
     3  C    0.004582  -0.003499   0.007374   0.001207  -0.000545   0.000029
     4  H    0.000136  -0.001550   0.001207   0.000193  -0.000152   0.000085
     5  H    0.000079  -0.000072  -0.000545  -0.000152   0.000187   0.000027
     6  H    0.001192   0.000193   0.000029   0.000085   0.000027  -0.000048
     7  C   -0.011194  -0.004258   0.000419  -0.000134  -0.000114   0.000289
     8  H    0.004268  -0.000669   0.000830   0.000136  -0.000039  -0.000010
     9  H    0.001395  -0.000400  -0.000158  -0.000011   0.000027  -0.000021
    10  H   -0.001866   0.000150   0.000843   0.000051  -0.000107   0.000052
    11  C    0.180377   0.032193  -0.008813   0.000286   0.000706  -0.001672
    12  O   -0.014555  -0.002327   0.001109   0.000133  -0.000039   0.000108
    13  N    0.021953   0.008185   0.002553   0.000478  -0.000111  -0.000008
    14  H    0.003692  -0.000706   0.000979   0.000206  -0.000040   0.000035
    15  H    0.000461   0.002499  -0.000319  -0.000010   0.000020  -0.000047
    16  Cu  -0.035442   0.003941  -0.003042  -0.000803   0.000038  -0.000142
    17  H    0.000047   0.000002   0.000000   0.000000   0.000000   0.000000
    18  H   -0.000363  -0.000007   0.000003   0.000001   0.000000   0.000000
    19  H    0.000085   0.000010  -0.000002   0.000000   0.000000   0.000000
    20  C   -0.001152   0.000016   0.000001   0.000000   0.000000   0.000000
    21  C    0.004704  -0.000029  -0.000002   0.000002   0.000000  -0.000002
    22  H   -0.000051  -0.000002   0.000000   0.000000   0.000000   0.000000
    23  C   -0.000154  -0.000006   0.000000   0.000000   0.000000   0.000000
    24  H   -0.000019   0.000000   0.000000   0.000000   0.000000   0.000000
    25  O   -0.000183   0.000009   0.000001   0.000000   0.000000   0.000000
    26  C   -0.004507  -0.000591  -0.000062  -0.000013   0.000001   0.000001
    27  H   -0.000037  -0.000001   0.000000   0.000000   0.000000   0.000000
    28  N    0.022530  -0.001126   0.000083   0.000033  -0.000002  -0.000008
    29  C    0.008948   0.000203  -0.000032   0.000004   0.000001  -0.000008
    30  O   -0.003234  -0.000104   0.000076   0.000015  -0.000002   0.000003
    31  H    0.000130   0.000007   0.000000   0.000000   0.000000   0.000000
    32  H    0.000018   0.000000   0.000000   0.000000   0.000000   0.000000
    33  Cl   0.006275  -0.005447   0.001874   0.000505  -0.000054   0.000103
    34  H    0.001655   0.000805  -0.002436  -0.000323   0.000188  -0.000063
    35  H   -0.004805   0.002029  -0.003122  -0.000610   0.000156  -0.000132
    36  O   -0.004573  -0.001623   0.000710   0.000039  -0.000023   0.000106
    37  H    0.004056   0.000660  -0.000141   0.000011   0.000011  -0.000079
    38  H    0.000878   0.000036   0.000003   0.000001   0.000000   0.000000
    39  H    0.002986   0.000323  -0.000084  -0.000020   0.000003  -0.000007
    40  H    0.001582  -0.000356   0.000077   0.000016  -0.000002   0.000003
               7          8          9         10         11         12
     1  C   -0.011194   0.004268   0.001395  -0.001866   0.180377  -0.014555
     2  C   -0.004258  -0.000669  -0.000400   0.000150   0.032193  -0.002327
     3  C    0.000419   0.000830  -0.000158   0.000843  -0.008813   0.001109
     4  H   -0.000134   0.000136  -0.000011   0.000051   0.000286   0.000133
     5  H   -0.000114  -0.000039   0.000027  -0.000107   0.000706  -0.000039
     6  H    0.000289  -0.000010  -0.000021   0.000052  -0.001672   0.000108
     7  C   -0.002921   0.000682   0.000430  -0.001080   0.017225  -0.000916
     8  H    0.000682   0.000395  -0.000108   0.000365  -0.005335   0.000755
     9  H    0.000430  -0.000108  -0.000072  -0.000011  -0.000730  -0.000099
    10  H   -0.001080   0.000365  -0.000011   0.000137   0.001135   0.000057
    11  C    0.017225  -0.005335  -0.000730   0.001135  -0.213066   0.016770
    12  O   -0.000916   0.000755  -0.000099   0.000057   0.016770   0.021850
    13  N    0.001609  -0.000076  -0.000143   0.000567  -0.039232   0.000850
    14  H    0.000058   0.000305  -0.000039   0.000089  -0.003009   0.001073
    15  H    0.000871  -0.000276  -0.000056   0.000099  -0.003832   0.000172
    16  Cu  -0.002441  -0.001126   0.000166  -0.000192   0.038817  -0.028316
    17  H    0.000000   0.000000   0.000000   0.000000  -0.000033   0.000002
    18  H   -0.000003   0.000005   0.000000   0.000000   0.000383   0.000103
    19  H   -0.000001  -0.000003   0.000001   0.000000  -0.000080  -0.000065
    20  C   -0.000020   0.000008   0.000001   0.000000   0.001202  -0.000005
    21  C    0.000097  -0.000055  -0.000004   0.000003  -0.004608   0.000029
    22  H   -0.000001   0.000002   0.000000   0.000000   0.000051   0.000008
    23  C    0.000000   0.000001   0.000000   0.000000   0.000134   0.000006
    24  H    0.000000   0.000000   0.000000   0.000000   0.000017   0.000000
    25  O   -0.000002   0.000007   0.000000   0.000000   0.000052   0.000016
    26  C   -0.000173   0.000085   0.000024  -0.000025   0.006472  -0.002102
    27  H    0.000000   0.000001   0.000000   0.000000   0.000033   0.000016
    28  N    0.000549  -0.000135  -0.000061   0.000030  -0.019461  -0.000202
    29  C    0.000382  -0.000190  -0.000013   0.000019  -0.008575   0.000585
    30  O   -0.000096   0.000126  -0.000009   0.000008   0.001962   0.000413
    31  H    0.000006  -0.000002   0.000000   0.000001  -0.000120   0.000016
    32  H    0.000000  -0.000001   0.000000   0.000000  -0.000015  -0.000005
    33  Cl   0.000546   0.000599  -0.000120   0.000095  -0.003635   0.012109
    34  H    0.000576  -0.000503   0.000035  -0.000269   0.000973  -0.000459
    35  H   -0.000138  -0.000508   0.000046  -0.000208   0.007101  -0.003118
    36  O   -0.000522   0.000231  -0.000018   0.000035   0.005789   0.000228
    37  H    0.000293  -0.000094  -0.000016   0.000022  -0.005100   0.000523
    38  H    0.000032  -0.000001   0.000000   0.000001  -0.000881   0.000190
    39  H    0.000047  -0.000071   0.000006  -0.000003  -0.002841  -0.001020
    40  H    0.000101   0.000045  -0.000028   0.000013  -0.001505   0.001106
              13         14         15         16         17         18
     1  C    0.021953   0.003692   0.000461  -0.035442   0.000047  -0.000363
     2  C    0.008185  -0.000706   0.002499   0.003941   0.000002  -0.000007
     3  C    0.002553   0.000979  -0.000319  -0.003042   0.000000   0.000003
     4  H    0.000478   0.000206  -0.000010  -0.000803   0.000000   0.000001
     5  H   -0.000111  -0.000040   0.000020   0.000038   0.000000   0.000000
     6  H   -0.000008   0.000035  -0.000047  -0.000142   0.000000   0.000000
     7  C    0.001609   0.000058   0.000871  -0.002441   0.000000  -0.000003
     8  H   -0.000076   0.000305  -0.000276  -0.001126   0.000000   0.000005
     9  H   -0.000143  -0.000039  -0.000056   0.000166   0.000000   0.000000
    10  H    0.000567   0.000089   0.000099  -0.000192   0.000000   0.000000
    11  C   -0.039232  -0.003009  -0.003832   0.038817  -0.000033   0.000383
    12  O    0.000850   0.001073   0.000172  -0.028316   0.000002   0.000103
    13  N    0.073387  -0.000885  -0.000152  -0.009323  -0.000058   0.000050
    14  H   -0.000885  -0.001589  -0.000134  -0.007500  -0.000004   0.000026
    15  H   -0.000152  -0.000134  -0.002258   0.002619  -0.000006  -0.000002
    16  Cu  -0.009323  -0.007500   0.002619   0.895871  -0.000765  -0.003485
    17  H   -0.000058  -0.000004  -0.000006  -0.000765  -0.000258   0.000058
    18  H    0.000050   0.000026  -0.000002  -0.003485   0.000058  -0.000297
    19  H   -0.000061  -0.000014  -0.000007  -0.000372  -0.000083  -0.000038
    20  C    0.000116  -0.000013   0.000036  -0.007959   0.000082  -0.001754
    21  C   -0.000742  -0.000103  -0.000113   0.034135  -0.001255   0.003477
    22  H    0.000023   0.000006   0.000004  -0.000226   0.000030  -0.000011
    23  C    0.000161   0.000020   0.000013   0.001637   0.000749   0.000038
    24  H    0.000013   0.000002  -0.000001  -0.000118   0.000029  -0.000020
    25  O    0.000089   0.000114  -0.000007  -0.001948  -0.000070   0.000051
    26  C    0.003171   0.000154  -0.000124  -0.033843   0.001160  -0.002739
    27  H    0.000015   0.000005   0.000003   0.000160   0.000054   0.000117
    28  N   -0.000834  -0.000141  -0.000197   0.046727   0.000339   0.002231
    29  C   -0.002156  -0.000391  -0.000238   0.029126   0.000077   0.000948
    30  O    0.001402   0.000930   0.000055  -0.018515   0.000022   0.000042
    31  H   -0.000076   0.000001  -0.000009   0.000265  -0.000023   0.000027
    32  H   -0.000008  -0.000004  -0.000001   0.000057  -0.000047  -0.000104
    33  Cl  -0.000323   0.005008  -0.000875  -0.099143   0.000146   0.000887
    34  H   -0.002387  -0.000645  -0.000034   0.001545   0.000001  -0.000002
    35  H   -0.000087  -0.001504   0.000113   0.012668   0.000007  -0.000044
    36  O    0.000686   0.000119   0.000124  -0.002753   0.000000   0.000003
    37  H   -0.000555  -0.000030  -0.000016   0.000774   0.000000   0.000010
    38  H   -0.000516   0.000027  -0.000104  -0.002121  -0.000140   0.000146
    39  H   -0.001034  -0.000405  -0.000005   0.011628  -0.000241  -0.000038
    40  H    0.000423   0.000207  -0.000056   0.001515   0.000104   0.000510
              19         20         21         22         23         24
     1  C    0.000085  -0.001152   0.004704  -0.000051  -0.000154  -0.000019
     2  C    0.000010   0.000016  -0.000029  -0.000002  -0.000006   0.000000
     3  C   -0.000002   0.000001  -0.000002   0.000000   0.000000   0.000000
     4  H    0.000000   0.000000   0.000002   0.000000   0.000000   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000  -0.000002   0.000000   0.000000   0.000000
     7  C   -0.000001  -0.000020   0.000097  -0.000001   0.000000   0.000000
     8  H   -0.000003   0.000008  -0.000055   0.000002   0.000001   0.000000
     9  H    0.000001   0.000001  -0.000004   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000   0.000003   0.000000   0.000000   0.000000
    11  C   -0.000080   0.001202  -0.004608   0.000051   0.000134   0.000017
    12  O   -0.000065  -0.000005   0.000029   0.000008   0.000006   0.000000
    13  N   -0.000061   0.000116  -0.000742   0.000023   0.000161   0.000013
    14  H   -0.000014  -0.000013  -0.000103   0.000006   0.000020   0.000002
    15  H   -0.000007   0.000036  -0.000113   0.000004   0.000013  -0.000001
    16  Cu  -0.000372  -0.007959   0.034135  -0.000226   0.001637  -0.000118
    17  H   -0.000083   0.000082  -0.001255   0.000030   0.000749   0.000029
    18  H   -0.000038  -0.001754   0.003477  -0.000011   0.000038  -0.000020
    19  H   -0.000109   0.000446  -0.000287   0.000046   0.000287  -0.000008
    20  C    0.000446  -0.006255   0.021878  -0.000390  -0.000905  -0.000231
    21  C   -0.000287   0.021878  -0.064776   0.001131   0.003604   0.000799
    22  H    0.000046  -0.000390   0.001131  -0.000092  -0.000143   0.000004
    23  C    0.000287  -0.000905   0.003604  -0.000143  -0.002972  -0.000065
    24  H   -0.000008  -0.000231   0.000799   0.000004  -0.000065  -0.000074
    25  O   -0.000053   0.000062  -0.000968   0.000058   0.000264   0.000002
    26  C    0.000789  -0.020036   0.075143  -0.001404  -0.002392  -0.000714
    27  H   -0.000118  -0.000906   0.000020  -0.000002   0.000143   0.000004
    28  N    0.000018   0.006408  -0.030544   0.000158  -0.000117   0.000141
    29  C   -0.000151   0.007128  -0.029915   0.000541  -0.000664   0.000180
    30  O   -0.000008  -0.000261   0.001847  -0.000036  -0.000061  -0.000011
    31  H   -0.000014   0.000148  -0.001124   0.000032   0.000098   0.000030
    32  H    0.000065   0.000189   0.001058  -0.000052  -0.000350  -0.000079
    33  Cl  -0.000158  -0.000350  -0.001574   0.000035  -0.000002   0.000009
    34  H    0.000002   0.000001   0.000000  -0.000001  -0.000002   0.000000
    35  H    0.000026  -0.000002   0.000045  -0.000004  -0.000017  -0.000001
    36  O   -0.000003  -0.000007   0.000020   0.000000   0.000000   0.000000
    37  H   -0.000003   0.000017  -0.000050   0.000001   0.000002   0.000000
    38  H   -0.000317   0.000420  -0.004053   0.000241   0.000923   0.000044
    39  H    0.000012   0.002057  -0.003097   0.000025   0.000178   0.000023
    40  H   -0.000050   0.000687  -0.003809   0.000050  -0.000178   0.000028
              25         26         27         28         29         30
     1  C   -0.000183  -0.004507  -0.000037   0.022530   0.008948  -0.003234
     2  C    0.000009  -0.000591  -0.000001  -0.001126   0.000203  -0.000104
     3  C    0.000001  -0.000062   0.000000   0.000083  -0.000032   0.000076
     4  H    0.000000  -0.000013   0.000000   0.000033   0.000004   0.000015
     5  H    0.000000   0.000001   0.000000  -0.000002   0.000001  -0.000002
     6  H    0.000000   0.000001   0.000000  -0.000008  -0.000008   0.000003
     7  C   -0.000002  -0.000173   0.000000   0.000549   0.000382  -0.000096
     8  H    0.000007   0.000085   0.000001  -0.000135  -0.000190   0.000126
     9  H    0.000000   0.000024   0.000000  -0.000061  -0.000013  -0.000009
    10  H    0.000000  -0.000025   0.000000   0.000030   0.000019   0.000008
    11  C    0.000052   0.006472   0.000033  -0.019461  -0.008575   0.001962
    12  O    0.000016  -0.002102   0.000016  -0.000202   0.000585   0.000413
    13  N    0.000089   0.003171   0.000015  -0.000834  -0.002156   0.001402
    14  H    0.000114   0.000154   0.000005  -0.000141  -0.000391   0.000930
    15  H   -0.000007  -0.000124   0.000003  -0.000197  -0.000238   0.000055
    16  Cu  -0.001948  -0.033843   0.000160   0.046727   0.029126  -0.018515
    17  H   -0.000070   0.001160   0.000054   0.000339   0.000077   0.000022
    18  H    0.000051  -0.002739   0.000117   0.002231   0.000948   0.000042
    19  H   -0.000053   0.000789  -0.000118   0.000018  -0.000151  -0.000008
    20  C    0.000062  -0.020036  -0.000906   0.006408   0.007128  -0.000261
    21  C   -0.000968   0.075143   0.000020  -0.030544  -0.029915   0.001847
    22  H    0.000058  -0.001404  -0.000002   0.000158   0.000541  -0.000036
    23  C    0.000264  -0.002392   0.000143  -0.000117  -0.000664  -0.000061
    24  H    0.000002  -0.000714   0.000004   0.000141   0.000180  -0.000011
    25  O    0.002488  -0.001398   0.000053   0.000407   0.000700  -0.000372
    26  C   -0.001398  -0.090531  -0.000506   0.032370   0.042253  -0.009945
    27  H    0.000053  -0.000506   0.000674   0.000345   0.000240   0.000004
    28  N    0.000407   0.032370   0.000345   0.044417  -0.022412  -0.001971
    29  C    0.000700   0.042253   0.000240  -0.022412  -0.029245   0.009259
    30  O   -0.000372  -0.009945   0.000004  -0.001971   0.009259   0.020305
    31  H    0.000177   0.001904   0.000019  -0.000318  -0.001367   0.000413
    32  H   -0.000044  -0.000597  -0.000257  -0.000218   0.000053   0.000015
    33  Cl   0.000710  -0.000488   0.000081  -0.010825  -0.002953   0.008120
    34  H   -0.000006   0.000049   0.000000  -0.000094   0.000005  -0.000135
    35  H   -0.000037   0.000126  -0.000009  -0.000421   0.000268  -0.000744
    36  O    0.000000  -0.000096   0.000000   0.000198   0.000058   0.000005
    37  H    0.000000   0.000055   0.000001  -0.000277  -0.000060   0.000017
    38  H    0.000029   0.006095   0.000170   0.000136  -0.002293   0.000573
    39  H   -0.000389   0.004835  -0.000122  -0.003013  -0.001777  -0.000862
    40  H    0.000158   0.002825   0.000105  -0.004734  -0.002036   0.000447
              31         32         33         34         35         36
     1  C    0.000130   0.000018   0.006275   0.001655  -0.004805  -0.004573
     2  C    0.000007   0.000000  -0.005447   0.000805   0.002029  -0.001623
     3  C    0.000000   0.000000   0.001874  -0.002436  -0.003122   0.000710
     4  H    0.000000   0.000000   0.000505  -0.000323  -0.000610   0.000039
     5  H    0.000000   0.000000  -0.000054   0.000188   0.000156  -0.000023
     6  H    0.000000   0.000000   0.000103  -0.000063  -0.000132   0.000106
     7  C    0.000006   0.000000   0.000546   0.000576  -0.000138  -0.000522
     8  H   -0.000002  -0.000001   0.000599  -0.000503  -0.000508   0.000231
     9  H    0.000000   0.000000  -0.000120   0.000035   0.000046  -0.000018
    10  H    0.000001   0.000000   0.000095  -0.000269  -0.000208   0.000035
    11  C   -0.000120  -0.000015  -0.003635   0.000973   0.007101   0.005789
    12  O    0.000016  -0.000005   0.012109  -0.000459  -0.003118   0.000228
    13  N   -0.000076  -0.000008  -0.000323  -0.002387  -0.000087   0.000686
    14  H    0.000001  -0.000004   0.005008  -0.000645  -0.001504   0.000119
    15  H   -0.000009  -0.000001  -0.000875  -0.000034   0.000113   0.000124
    16  Cu   0.000265   0.000057  -0.099143   0.001545   0.012668  -0.002753
    17  H   -0.000023  -0.000047   0.000146   0.000001   0.000007   0.000000
    18  H    0.000027  -0.000104   0.000887  -0.000002  -0.000044   0.000003
    19  H   -0.000014   0.000065  -0.000158   0.000002   0.000026  -0.000003
    20  C    0.000148   0.000189  -0.000350   0.000001  -0.000002  -0.000007
    21  C   -0.001124   0.001058  -0.001574   0.000000   0.000045   0.000020
    22  H    0.000032  -0.000052   0.000035  -0.000001  -0.000004   0.000000
    23  C    0.000098  -0.000350  -0.000002  -0.000002  -0.000017   0.000000
    24  H    0.000030  -0.000079   0.000009   0.000000  -0.000001   0.000000
    25  O    0.000177  -0.000044   0.000710  -0.000006  -0.000037   0.000000
    26  C    0.001904  -0.000597  -0.000488   0.000049   0.000126  -0.000096
    27  H    0.000019  -0.000257   0.000081   0.000000  -0.000009   0.000000
    28  N   -0.000318  -0.000218  -0.010825  -0.000094  -0.000421   0.000198
    29  C   -0.001367   0.000053  -0.002953   0.000005   0.000268   0.000058
    30  O    0.000413   0.000015   0.008120  -0.000135  -0.000744   0.000005
    31  H   -0.000278  -0.000033   0.000111  -0.000002  -0.000003   0.000001
    32  H   -0.000033   0.000780  -0.000048   0.000000   0.000003   0.000000
    33  Cl   0.000111  -0.000048   0.153789  -0.001225  -0.009871   0.000886
    34  H   -0.000002   0.000000  -0.001225   0.001478   0.001181  -0.000103
    35  H   -0.000003   0.000003  -0.009871   0.001181   0.003135  -0.000817
    36  O    0.000001   0.000000   0.000886  -0.000103  -0.000817   0.001172
    37  H    0.000000   0.000000  -0.000065   0.000012   0.000217   0.000237
    38  H   -0.000085  -0.000190   0.000937   0.000001  -0.000009   0.000011
    39  H   -0.000113   0.000100  -0.007190   0.000061   0.000742  -0.000039
    40  H   -0.000006  -0.000067   0.002649  -0.000055  -0.000420   0.000123
              37         38         39         40
     1  C    0.004056   0.000878   0.002986   0.001582
     2  C    0.000660   0.000036   0.000323  -0.000356
     3  C   -0.000141   0.000003  -0.000084   0.000077
     4  H    0.000011   0.000001  -0.000020   0.000016
     5  H    0.000011   0.000000   0.000003  -0.000002
     6  H   -0.000079   0.000000  -0.000007   0.000003
     7  C    0.000293   0.000032   0.000047   0.000101
     8  H   -0.000094  -0.000001  -0.000071   0.000045
     9  H   -0.000016   0.000000   0.000006  -0.000028
    10  H    0.000022   0.000001  -0.000003   0.000013
    11  C   -0.005100  -0.000881  -0.002841  -0.001505
    12  O    0.000523   0.000190  -0.001020   0.001106
    13  N   -0.000555  -0.000516  -0.001034   0.000423
    14  H   -0.000030   0.000027  -0.000405   0.000207
    15  H   -0.000016  -0.000104  -0.000005  -0.000056
    16  Cu   0.000774  -0.002121   0.011628   0.001515
    17  H    0.000000  -0.000140  -0.000241   0.000104
    18  H    0.000010   0.000146  -0.000038   0.000510
    19  H   -0.000003  -0.000317   0.000012  -0.000050
    20  C    0.000017   0.000420   0.002057   0.000687
    21  C   -0.000050  -0.004053  -0.003097  -0.003809
    22  H    0.000001   0.000241   0.000025   0.000050
    23  C    0.000002   0.000923   0.000178  -0.000178
    24  H    0.000000   0.000044   0.000023   0.000028
    25  O    0.000000   0.000029  -0.000389   0.000158
    26  C    0.000055   0.006095   0.004835   0.002825
    27  H    0.000001   0.000170  -0.000122   0.000105
    28  N   -0.000277   0.000136  -0.003013  -0.004734
    29  C   -0.000060  -0.002293  -0.001777  -0.002036
    30  O    0.000017   0.000573  -0.000862   0.000447
    31  H    0.000000  -0.000085  -0.000113  -0.000006
    32  H    0.000000  -0.000190   0.000100  -0.000067
    33  Cl  -0.000065   0.000937  -0.007190   0.002649
    34  H    0.000012   0.000001   0.000061  -0.000055
    35  H    0.000217  -0.000009   0.000742  -0.000420
    36  O    0.000237   0.000011  -0.000039   0.000123
    37  H   -0.000398  -0.000014  -0.000058  -0.000034
    38  H   -0.000014  -0.000620  -0.000691   0.000429
    39  H   -0.000058  -0.000691  -0.001424  -0.000957
    40  H   -0.000034   0.000429  -0.000957  -0.001636
 Mulliken charges and spin densities:
               1          2
     1  C   -0.991730   0.009664
     2  C    0.477632   0.002773
     3  C   -0.763350   0.000498
     4  H    0.152014  -0.000087
     5  H    0.168930   0.000142
     6  H    0.173700  -0.000020
     7  C   -0.617893   0.000200
     8  H    0.141143  -0.000356
     9  H    0.176176   0.000012
    10  H    0.194200   0.000011
    11  C    0.317831  -0.010865
    12  O   -0.310909   0.005000
    13  N    0.128937   0.056964
    14  H    0.323392  -0.004100
    15  H    0.334507  -0.001790
    16  Cu   0.188753   0.822116
    17  H    0.250220  -0.000076
    18  H    0.155165   0.000211
    19  H    0.180055  -0.000219
    20  C   -0.740754   0.000655
    21  C    0.447072   0.000884
    22  H    0.160331   0.000029
    23  C   -0.597585   0.000231
    24  H    0.153969  -0.000016
    25  O   -0.185803  -0.000029
    26  C   -0.788991   0.005226
    27  H    0.168688   0.000303
    28  N    0.182978   0.060012
    29  C    0.343633  -0.003497
    30  O   -0.280936   0.009688
    31  H    0.367684  -0.000188
    32  H    0.169033   0.000218
    33  Cl  -0.668940   0.051128
    34  H    0.209722  -0.000179
    35  H    0.250328   0.001235
    36  O   -0.164315   0.000205
    37  H    0.367796  -0.000070
    38  H    0.316780  -0.000712
    39  H    0.236480  -0.002474
    40  H    0.374057  -0.002726
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.741402   0.010899
     2  C    0.687354   0.002594
     3  C   -0.268707   0.000532
     7  C   -0.106374  -0.000134
    11  C    0.317831  -0.010865
    12  O   -0.310909   0.005000
    13  N    0.786837   0.051074
    16  Cu   0.188753   0.822116
    20  C   -0.236845   0.000950
    21  C    0.697292   0.000807
    23  C   -0.114252   0.000462
    25  O    0.181881  -0.000217
    26  C   -0.472211   0.004514
    28  N    0.793514   0.054812
    29  C    0.343633  -0.003497
    30  O   -0.280936   0.009688
    33  Cl  -0.668940   0.051128
    36  O    0.203481   0.000135
 APT charges:
               1
     1  C    0.213650
     2  C    0.195409
     3  C    0.047373
     4  H   -0.023951
     5  H   -0.021057
     6  H    0.011921
     7  C    0.023421
     8  H   -0.026907
     9  H   -0.006961
    10  H   -0.006610
    11  C    1.541310
    12  O   -1.165935
    13  N   -0.694136
    14  H    0.260378
    15  H    0.229317
    16  Cu   1.898111
    17  H   -0.054708
    18  H   -0.024348
    19  H   -0.016547
    20  C    0.040604
    21  C    0.158156
    22  H   -0.022379
    23  C    0.043422
    24  H    0.018945
    25  O   -0.975153
    26  C    0.258391
    27  H   -0.008823
    28  N   -0.711597
    29  C    1.597925
    30  O   -1.218055
    31  H    0.421731
    32  H   -0.022119
    33  Cl  -0.971192
    34  H   -0.061079
    35  H    0.043792
    36  O   -0.945721
    37  H    0.418571
    38  H    0.021870
    39  H    0.275405
    40  H    0.257574
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.257442
     2  C    0.134329
     3  C    0.014286
     7  C   -0.017057
    11  C    1.541310
    12  O   -1.165935
    13  N   -0.204440
    16  Cu   1.898111
    20  C   -0.009113
    21  C    0.103448
    23  C    0.017869
    25  O   -0.553422
    26  C    0.280261
    28  N   -0.178617
    29  C    1.597925
    30  O   -1.218055
    33  Cl  -0.971192
    36  O   -0.527150
 Electronic spatial extent (au):  <R**2>=           7710.5182
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              1.2896    Y=             -3.2192    Z=             -7.8409  Tot=              8.5736
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -65.6157   YY=            -98.5816   ZZ=           -133.2511
   XY=              1.2940   XZ=              3.1337   YZ=             -6.8297
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             33.5338   YY=              0.5679   ZZ=            -34.1017
   XY=              1.2940   XZ=              3.1337   YZ=             -6.8297
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             11.3234  YYY=            -23.3615  ZZZ=            -46.1521  XYY=              5.1457
  XXY=            -17.8772  XXZ=            -13.3557  XZZ=              3.1245  YZZ=            -13.7088
  YYZ=            -10.3746  XYZ=              4.4043
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -7309.7009 YYYY=           -912.3790 ZZZZ=          -1035.0408 XXXY=              3.6991
 XXXZ=             92.4883 YYYX=           -259.9273 YYYZ=            -73.4662 ZZZX=             17.9138
 ZZZY=            -42.6133 XXYY=          -1256.0717 XXZZ=          -1440.2327 YYZZ=           -337.9612
 XXYZ=            -57.9039 YYXZ=             65.0726 ZZXY=            -20.3809
 N-N= 2.110564683018D+03 E-N=-1.109516425664D+04  KE= 2.900575062695D+03
  Exact polarizability: 249.162   1.258 208.173  -9.316  -0.166 199.972
 Approx polarizability: 206.147  -0.115 185.230  -7.063  -1.771 182.179
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00195      -2.19775      -0.78421      -0.73309
     2  C(13)              0.00162       1.81649       0.64817       0.60592
     3  C(13)              0.00046       0.51470       0.18366       0.17168
     4  H(1)               0.00000       0.00740       0.00264       0.00247
     5  H(1)               0.00004       0.15797       0.05637       0.05269
     6  H(1)               0.00000      -0.01297      -0.00463      -0.00433
     7  C(13)             -0.00006      -0.07102      -0.02534      -0.02369
     8  H(1)              -0.00001      -0.03035      -0.01083      -0.01012
     9  H(1)               0.00000      -0.01156      -0.00413      -0.00386
    10  H(1)               0.00001       0.03931       0.01403       0.01311
    11  C(13)             -0.00071      -0.79494      -0.28365      -0.26516
    12  O(17)              0.01422      -8.62252      -3.07673      -2.87616
    13  N(14)              0.05476      17.69207       6.31297       5.90144
    14  H(1)              -0.00139      -6.19475      -2.21044      -2.06635
    15  H(1)              -0.00067      -2.97930      -1.06309      -0.99379
    16  Cu(63)            -0.08721    -103.43620     -36.90861     -34.50260
    17  H(1)               0.00001       0.05535       0.01975       0.01846
    18  H(1)               0.00004       0.17640       0.06294       0.05884
    19  H(1)               0.00000      -0.01935      -0.00690      -0.00645
    20  C(13)              0.00057       0.63633       0.22706       0.21226
    21  C(13)              0.00179       2.01547       0.71917       0.67229
    22  H(1)               0.00000       0.00261       0.00093       0.00087
    23  C(13)              0.00022       0.24340       0.08685       0.08119
    24  H(1)               0.00000       0.00472       0.00168       0.00157
    25  O(17)             -0.00047       0.28685       0.10236       0.09568
    26  C(13)             -0.00200      -2.24549      -0.80125      -0.74901
    27  H(1)               0.00004       0.16575       0.05914       0.05529
    28  N(14)              0.05603      18.10401       6.45996       6.03885
    29  C(13)             -0.00079      -0.88878      -0.31714      -0.29647
    30  O(17)              0.01678     -10.17212      -3.62966      -3.39305
    31  H(1)               0.00001       0.05886       0.02100       0.01963
    32  H(1)               0.00010       0.46492       0.16590       0.15508
    33  Cl(35)             0.03781      16.57942       5.91595       5.53030
    34  H(1)               0.00012       0.52615       0.18774       0.17551
    35  H(1)               0.00003       0.13479       0.04810       0.04496
    36  O(17)             -0.00047       0.28294       0.10096       0.09438
    37  H(1)               0.00001       0.03565       0.01272       0.01189
    38  H(1)               0.00005       0.21456       0.07656       0.07157
    39  H(1)              -0.00142      -6.36245      -2.27028      -2.12228
    40  H(1)              -0.00103      -4.60019      -1.64146      -1.53446
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.010275     -0.004512     -0.005764
     2   Atom        0.005133     -0.002680     -0.002453
     3   Atom        0.002316     -0.001179     -0.001137
     4   Atom        0.001548     -0.000894     -0.000654
     5   Atom        0.001175     -0.000562     -0.000613
     6   Atom        0.001465     -0.000643     -0.000822
     7   Atom        0.001808     -0.001276     -0.000532
     8   Atom        0.001342     -0.001435      0.000093
     9   Atom        0.001432     -0.001147     -0.000285
    10   Atom        0.001035     -0.000665     -0.000370
    11   Atom        0.006297     -0.001544     -0.004752
    12   Atom        0.008455      0.016057     -0.024512
    13   Atom        0.089132     -0.016471     -0.072661
    14   Atom        0.001613      0.001767     -0.003381
    15   Atom        0.002996     -0.000893     -0.002103
    16   Atom        2.430297     -0.630709     -1.799588
    17   Atom        0.002867     -0.001653     -0.001215
    18   Atom        0.001390      0.000328     -0.001718
    19   Atom        0.001095     -0.000200     -0.000895
    20   Atom        0.002103     -0.000604     -0.001499
    21   Atom        0.006660     -0.003202     -0.003458
    22   Atom        0.001197     -0.000877     -0.000320
    23   Atom        0.001993     -0.001177     -0.000816
    24   Atom        0.001453     -0.000683     -0.000769
    25   Atom        0.005642     -0.002239     -0.003403
    26   Atom        0.010706     -0.004388     -0.006318
    27   Atom        0.001051     -0.000267     -0.000784
    28   Atom        0.085739     -0.012345     -0.073394
    29   Atom        0.007265     -0.000665     -0.006601
    30   Atom        0.019493      0.013767     -0.033260
    31   Atom        0.001147      0.000594     -0.001741
    32   Atom        0.001126     -0.000588     -0.000538
    33   Atom       -0.200803     -0.151198      0.352001
    34   Atom        0.002782     -0.000790     -0.001992
    35   Atom        0.006115     -0.003626     -0.002489
    36   Atom        0.003650     -0.001731     -0.001919
    37   Atom        0.000807      0.000609     -0.001416
    38   Atom        0.004348     -0.004006     -0.000342
    39   Atom        0.004562     -0.003851     -0.000710
    40   Atom        0.000132      0.007139     -0.007270
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.001423      0.000082     -0.000446
     2   Atom        0.000601      0.001830     -0.000079
     3   Atom       -0.000347     -0.000398      0.000114
     4   Atom       -0.000048     -0.000589      0.000051
     5   Atom        0.000187      0.000035      0.000030
     6   Atom       -0.000437      0.000101     -0.000034
     7   Atom        0.000536      0.001540      0.000302
     8   Atom        0.001189      0.002389      0.000838
     9   Atom       -0.000126      0.001472     -0.000117
    10   Atom        0.000487      0.000840      0.000232
    11   Atom       -0.005255      0.000787     -0.004034
    12   Atom       -0.046050      0.017367     -0.015635
    13   Atom        0.097132      0.014138      0.008161
    14   Atom        0.012517     -0.005429     -0.010202
    15   Atom        0.011956      0.004657      0.009921
    16   Atom        2.860486     -0.528768      0.144282
    17   Atom        0.000364      0.000844     -0.000035
    18   Atom        0.002492      0.000267      0.000394
    19   Atom        0.001684     -0.001029     -0.000748
    20   Atom        0.001957     -0.000555     -0.000221
    21   Atom        0.001429      0.000789      0.000084
    22   Atom        0.000148     -0.001002     -0.000066
    23   Atom        0.000024     -0.001038      0.000000
    24   Atom       -0.000470     -0.000571      0.000135
    25   Atom       -0.002668     -0.003883     -0.000376
    26   Atom       -0.002387     -0.002794     -0.000297
    27   Atom        0.000952     -0.000105     -0.000044
    28   Atom        0.102074     -0.015334     -0.009560
    29   Atom       -0.005073     -0.001886     -0.002925
    30   Atom       -0.056970      0.015279     -0.012127
    31   Atom       -0.002348      0.000183     -0.000221
    32   Atom        0.000153     -0.000276      0.000010
    33   Atom       -0.026129     -0.078503      0.184128
    34   Atom        0.001922     -0.000041     -0.000095
    35   Atom       -0.001150     -0.003806      0.000897
    36   Atom       -0.003423     -0.002756     -0.000149
    37   Atom       -0.002176      0.000712     -0.000726
    38   Atom       -0.000147     -0.005822      0.000658
    39   Atom        0.013215      0.008264      0.008463
    40   Atom        0.010484     -0.002882     -0.010491
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0059    -0.794    -0.283    -0.265  0.0237  0.3248  0.9455
     1 C(13)  Bbb    -0.0045    -0.603    -0.215    -0.201  0.0924  0.9410 -0.3256
              Bcc     0.0104     1.397     0.499     0.466  0.9954 -0.0951  0.0077
 
              Baa    -0.0030    -0.405    -0.145    -0.135 -0.2195  0.5729  0.7897
     2 C(13)  Bbb    -0.0026    -0.345    -0.123    -0.115  0.0723  0.8168 -0.5724
              Bcc     0.0056     0.750     0.268     0.250  0.9729  0.0686  0.2207
 
              Baa    -0.0013    -0.171    -0.061    -0.057  0.0049  0.7747 -0.6324
     3 C(13)  Bbb    -0.0011    -0.151    -0.054    -0.050  0.1516  0.6245  0.7662
              Bcc     0.0024     0.322     0.115     0.107  0.9884 -0.0996 -0.1144
 
              Baa    -0.0009    -0.485    -0.173    -0.162 -0.0598  0.9430 -0.3275
     4 H(1)   Bbb    -0.0008    -0.420    -0.150    -0.140  0.2370  0.3321  0.9130
              Bcc     0.0017     0.905     0.323     0.302  0.9697 -0.0230 -0.2434
 
              Baa    -0.0006    -0.335    -0.120    -0.112  0.0337 -0.4883  0.8720
     5 H(1)   Bbb    -0.0006    -0.303    -0.108    -0.101 -0.1030  0.8662  0.4890
              Bcc     0.0012     0.638     0.228     0.213  0.9941  0.1063  0.0211
 
              Baa    -0.0008    -0.442    -0.158    -0.148 -0.0169  0.1390  0.9901
     6 H(1)   Bbb    -0.0007    -0.389    -0.139    -0.130  0.1996  0.9708 -0.1329
              Bcc     0.0016     0.831     0.296     0.277  0.9797 -0.1954  0.0442
 
              Baa    -0.0014    -0.186    -0.066    -0.062  0.0208  0.9299 -0.3673
     7 C(13)  Bbb    -0.0013    -0.172    -0.061    -0.057 -0.4658  0.3341  0.8194
              Bcc     0.0027     0.358     0.128     0.119  0.8846  0.1540  0.4402
 
              Baa    -0.0019    -1.004    -0.358    -0.335 -0.4563  0.8710  0.1824
     8 H(1)   Bbb    -0.0017    -0.920    -0.328    -0.307 -0.4587 -0.4059  0.7905
              Bcc     0.0036     1.924     0.687     0.642  0.7625  0.2770  0.5847
 
              Baa    -0.0012    -0.632    -0.225    -0.211 -0.2584  0.8086  0.5286
     9 H(1)   Bbb    -0.0011    -0.588    -0.210    -0.196 -0.4285 -0.5864  0.6874
              Bcc     0.0023     1.220     0.435     0.407  0.8658 -0.0489  0.4980
 
              Baa    -0.0008    -0.425    -0.152    -0.142 -0.1591  0.9643 -0.2117
    10 H(1)   Bbb    -0.0008    -0.407    -0.145    -0.136 -0.4470  0.1208  0.8863
              Bcc     0.0016     0.831     0.297     0.277  0.8803  0.2357  0.4118
 
              Baa    -0.0079    -1.066    -0.380    -0.355  0.1915  0.6313  0.7515
    11 C(13)  Bbb    -0.0015    -0.196    -0.070    -0.066 -0.4769 -0.6094  0.6334
              Bcc     0.0094     1.262     0.450     0.421  0.8579 -0.4797  0.1844
 
              Baa    -0.0350     2.531     0.903     0.844  0.7337  0.5329 -0.4215
    12 O(17)  Bbb    -0.0296     2.140     0.764     0.714  0.1636  0.4635  0.8708
              Bcc     0.0645    -4.670    -1.667    -1.558 -0.6595  0.7079 -0.2529
 
              Baa    -0.0743    -2.866    -1.023    -0.956 -0.4904  0.7644  0.4186
    13 N(14)  Bbb    -0.0738    -2.845    -1.015    -0.949  0.1569 -0.3950  0.9052
              Bcc     0.1481     5.712     2.038     1.905  0.8572  0.5096  0.0737
 
              Baa    -0.0130    -6.938    -2.476    -2.314 -0.4273  0.7302  0.5330
    14 H(1)   Bbb    -0.0066    -3.528    -1.259    -1.177  0.6777 -0.1315  0.7235
              Bcc     0.0196    10.466     3.735     3.491  0.5984  0.6704 -0.4387
 
              Baa    -0.0137    -7.299    -2.605    -2.435 -0.4128  0.7670 -0.4912
    15 H(1)   Bbb    -0.0046    -2.429    -0.867    -0.810 -0.6558  0.1240  0.7447
              Bcc     0.0182     9.728     3.471     3.245  0.6321  0.6295  0.4519
 
              Baa    -2.5570  -362.021  -129.178  -120.757 -0.4755  0.7416 -0.4732
    16 Cu(63) Bbb    -1.6112  -228.122   -81.400   -76.093 -0.1939  0.4364  0.8786
              Bcc     4.1682   590.143   210.578   196.850  0.8581  0.5096 -0.0637
 
              Baa    -0.0017    -0.913    -0.326    -0.305 -0.1278  0.9502  0.2841
    17 H(1)   Bbb    -0.0013    -0.720    -0.257    -0.240 -0.1620 -0.3026  0.9393
              Bcc     0.0031     1.633     0.583     0.545  0.9785  0.0741  0.1927
 
              Baa    -0.0019    -0.995    -0.355    -0.332  0.3343 -0.5209  0.7854
    18 H(1)   Bbb    -0.0016    -0.844    -0.301    -0.282 -0.5394  0.5776  0.6127
              Bcc     0.0034     1.839     0.656     0.614  0.7728  0.6285  0.0879
 
              Baa    -0.0014    -0.738    -0.263    -0.246 -0.2636  0.7549  0.6005
    19 H(1)   Bbb    -0.0013    -0.703    -0.251    -0.235  0.5736 -0.3779  0.7268
              Bcc     0.0027     1.441     0.514     0.481  0.7756  0.5360 -0.3334
 
              Baa    -0.0017    -0.224    -0.080    -0.075 -0.4494  0.7141 -0.5368
    20 C(13)  Bbb    -0.0015    -0.206    -0.073    -0.069 -0.1569  0.5285  0.8343
              Bcc     0.0032     0.430     0.153     0.143  0.8795  0.4592 -0.1254
 
              Baa    -0.0035    -0.473    -0.169    -0.158 -0.1048  0.2101  0.9720
    21 C(13)  Bbb    -0.0034    -0.456    -0.163    -0.152 -0.1201  0.9676 -0.2221
              Bcc     0.0069     0.929     0.331     0.310  0.9872  0.1400  0.0762
 
              Baa    -0.0009    -0.474    -0.169    -0.158 -0.0995  0.9932 -0.0603
    22 H(1)   Bbb    -0.0008    -0.436    -0.156    -0.145  0.4375  0.0981  0.8939
              Bcc     0.0017     0.910     0.325     0.303  0.8937  0.0625 -0.4443
 
              Baa    -0.0012    -0.158    -0.056    -0.053 -0.1040  0.9494 -0.2963
    23 C(13)  Bbb    -0.0012    -0.155    -0.055    -0.052  0.2951  0.3140  0.9024
              Bcc     0.0023     0.313     0.112     0.104  0.9498  0.0064 -0.3128
 
              Baa    -0.0009    -0.486    -0.173    -0.162  0.2032 -0.1528  0.9671
    24 H(1)   Bbb    -0.0008    -0.416    -0.149    -0.139  0.2302  0.9675  0.1045
              Bcc     0.0017     0.902     0.322     0.301  0.9517 -0.2014 -0.2318
 
              Baa    -0.0054     0.393     0.140     0.131  0.3886  0.4207  0.8198
    25 O(17)  Bbb    -0.0022     0.161     0.057     0.054  0.0610  0.8760 -0.4784
              Bcc     0.0077    -0.554    -0.198    -0.185  0.9194 -0.2360 -0.3148
 
              Baa    -0.0070    -0.934    -0.333    -0.312  0.1869  0.2820  0.9410
    26 C(13)  Bbb    -0.0045    -0.608    -0.217    -0.203  0.0931  0.9485 -0.3028
              Bcc     0.0115     1.542     0.550     0.514  0.9780 -0.1442 -0.1510
 
              Baa    -0.0008    -0.423    -0.151    -0.141  0.1963 -0.2767  0.9407
    27 H(1)   Bbb    -0.0008    -0.407    -0.145    -0.136 -0.4226  0.8418  0.3358
              Bcc     0.0016     0.830     0.296     0.277  0.8848  0.4635 -0.0483
 
              Baa    -0.0766    -2.952    -1.053    -0.985 -0.5348  0.8439 -0.0420
    28 N(14)  Bbb    -0.0748    -2.887    -1.030    -0.963  0.0453  0.0783  0.9959
              Bcc     0.1514     5.839     2.083     1.948  0.8438  0.5307 -0.0801
 
              Baa    -0.0087    -1.173    -0.419    -0.391  0.2471  0.4634  0.8510
    29 C(13)  Bbb    -0.0010    -0.135    -0.048    -0.045  0.3549  0.7739 -0.5245
              Bcc     0.0097     1.308     0.467     0.436  0.9016 -0.4316 -0.0268
 
              Baa    -0.0411     2.973     1.061     0.992  0.6860  0.6333 -0.3582
    30 O(17)  Bbb    -0.0360     2.606     0.930     0.869  0.1326  0.3752  0.9174
              Bcc     0.0771    -5.578    -1.991    -1.861  0.7154 -0.6768  0.1734
 
              Baa    -0.0018    -0.941    -0.336    -0.314  0.0648  0.1570  0.9855
    31 H(1)   Bbb    -0.0015    -0.793    -0.283    -0.265  0.6631  0.7312 -0.1601
              Bcc     0.0033     1.735     0.619     0.579  0.7457 -0.6639  0.0567
 
              Baa    -0.0006    -0.335    -0.119    -0.112 -0.1615  0.7927 -0.5879
    32 H(1)   Bbb    -0.0006    -0.297    -0.106    -0.099  0.0753  0.6039  0.7935
              Bcc     0.0012     0.631     0.225     0.211  0.9840  0.0839 -0.1572
 
              Baa    -0.2121   -11.099    -3.960    -3.702  0.8319  0.5512 -0.0641
    33 Cl(35) Bbb    -0.2111   -11.048    -3.942    -3.685 -0.5391  0.7754 -0.3287
              Bcc     0.4231    22.147     7.902     7.387 -0.1314  0.3081  0.9422
 
              Baa    -0.0020    -1.070    -0.382    -0.357 -0.0614  0.1741  0.9828
    34 H(1)   Bbb    -0.0016    -0.861    -0.307    -0.287 -0.3951  0.9000 -0.1841
              Bcc     0.0036     1.932     0.689     0.644  0.9166  0.3996 -0.0135
 
              Baa    -0.0043    -2.293    -0.818    -0.765  0.1982 -0.6457  0.7375
    35 H(1)   Bbb    -0.0034    -1.831    -0.653    -0.611  0.3197  0.7538  0.5741
              Bcc     0.0077     4.124     1.471     1.375  0.9265 -0.1220 -0.3559
 
              Baa    -0.0044     0.316     0.113     0.105  0.4803  0.6570  0.5810
    36 O(17)  Bbb    -0.0017     0.123     0.044     0.041 -0.0262 -0.6514  0.7583
              Bcc     0.0061    -0.439    -0.157    -0.146  0.8767 -0.3794 -0.2957
 
              Baa    -0.0016    -0.880    -0.314    -0.294 -0.0337  0.2762  0.9605
    37 H(1)   Bbb    -0.0015    -0.782    -0.279    -0.261  0.7090  0.6840 -0.1718
              Bcc     0.0031     1.662     0.593     0.554  0.7044 -0.6752  0.2189
 
              Baa    -0.0046    -2.469    -0.881    -0.824  0.4249 -0.6081  0.6705
    38 H(1)   Bbb    -0.0037    -1.958    -0.699    -0.653  0.3675  0.7928  0.4861
              Bcc     0.0083     4.428     1.580     1.477  0.8273 -0.0398 -0.5604
 
              Baa    -0.0140    -7.452    -2.659    -2.486 -0.4973  0.8379 -0.2249
    39 H(1)   Bbb    -0.0067    -3.557    -1.269    -1.187 -0.5247 -0.0840  0.8472
              Bcc     0.0206    11.009     3.928     3.672  0.6910  0.5393  0.4814
 
              Baa    -0.0134    -7.142    -2.548    -2.382 -0.2449  0.5376  0.8069
    40 H(1)   Bbb    -0.0054    -2.872    -1.025    -0.958  0.8317 -0.3112  0.4597
              Bcc     0.0188    10.014     3.573     3.340  0.4982  0.7837 -0.3709
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Jul 23 16:36:27 2021, MaxMem=  4294967296 cpu:        27.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     237
 Leave Link  701 at Fri Jul 23 16:36:48 2021, MaxMem=  4294967296 cpu:       320.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 23 16:36:48 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 23 16:46:14 2021, MaxMem=  4294967296 cpu:      8990.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 5.07361734D-01-1.26654347D+00-3.08483719D+00
 Polarizability= 2.49162419D+02 1.25758504D+00 2.08172749D+02
                -9.31592529D+00-1.66232218D-01 1.99971588D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001532193    0.002371374    0.001033564
      2        6           0.000425125   -0.000764209   -0.000358244
      3        6           0.000128721    0.000134592    0.000274672
      4        1          -0.000017496    0.000000555   -0.000028411
      5        1           0.000138413   -0.000025488   -0.000040397
      6        1           0.000044659   -0.000037398   -0.000018695
      7        6           0.000146958    0.000000002   -0.000162241
      8        1          -0.000106334   -0.000072997   -0.000037897
      9        1           0.000020184   -0.000029837   -0.000022861
     10        1           0.000059085   -0.000024270    0.000062682
     11        6           0.003968290   -0.001027987   -0.001073356
     12        8           0.003059373   -0.005130315    0.001330823
     13        7           0.006406831    0.001736349   -0.003951329
     14        1           0.001273607   -0.000389658   -0.000092680
     15        1          -0.001056108   -0.001023048   -0.001034578
     16       29          -0.004053726    0.000583391    0.011539199
     17        1          -0.000239881   -0.000155627   -0.000119758
     18        1           0.000194646    0.000085508    0.000294723
     19        1           0.000168514    0.000046765   -0.000177123
     20        6          -0.000482672    0.000007957   -0.000140571
     21        6           0.000629963    0.000605198    0.000378792
     22        1           0.000054027   -0.000049202    0.000129877
     23        6          -0.000298347   -0.000276184   -0.000529368
     24        1           0.000072935    0.000059662    0.000026931
     25        8          -0.003331387    0.002859234    0.000934084
     26        6           0.003295091   -0.001179564   -0.002379998
     27        1          -0.000344306   -0.000057474    0.000023637
     28        7          -0.007185029    0.003121948   -0.006913579
     29        6           0.004670217   -0.001194970   -0.001471018
     30        8          -0.008033303    0.004995176   -0.001689185
     31        1           0.000181981   -0.000504153    0.000035593
     32        1          -0.000300951   -0.000035286    0.000170409
     33       17           0.000235091    0.000277655    0.001247393
     34        1          -0.000181562    0.000030351   -0.000067463
     35        1           0.000239661   -0.000437673    0.000027683
     36        8          -0.000538878    0.000189840   -0.000089119
     37        1           0.000336677   -0.000040856   -0.000140316
     38        1           0.000505083    0.000056281   -0.000655317
     39        1          -0.001955602    0.000463378    0.001029884
     40        1           0.003402642   -0.005169020    0.002653558
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.011539199 RMS     0.002238243
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 23 16:46:14 2021, MaxMem=  4294967296 cpu:         7.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.021000809 RMS     0.003939680
 Search for a local minimum.
 Step number   1 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .39397D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00023   0.00123   0.00173   0.00176   0.00218
     Eigenvalues ---    0.00269   0.00294   0.00303   0.00362   0.00551
     Eigenvalues ---    0.00768   0.01355   0.01565   0.01881   0.01992
     Eigenvalues ---    0.02023   0.02755   0.03177   0.03454   0.03631
     Eigenvalues ---    0.03839   0.03871   0.03937   0.04268   0.04356
     Eigenvalues ---    0.04482   0.04564   0.04615   0.04755   0.04767
     Eigenvalues ---    0.04801   0.04830   0.04857   0.04880   0.04990
     Eigenvalues ---    0.05000   0.05036   0.05081   0.05338   0.05805
     Eigenvalues ---    0.05896   0.06174   0.06408   0.06529   0.07897
     Eigenvalues ---    0.08600   0.08959   0.09718   0.10394   0.12626
     Eigenvalues ---    0.12676   0.12988   0.13127   0.13612   0.13806
     Eigenvalues ---    0.14077   0.14233   0.14552   0.15028   0.15328
     Eigenvalues ---    0.15610   0.15874   0.15917   0.15989   0.16737
     Eigenvalues ---    0.17667   0.18516   0.19022   0.19186   0.19578
     Eigenvalues ---    0.20667   0.21014   0.23658   0.24961   0.25600
     Eigenvalues ---    0.25746   0.26391   0.28488   0.29980   0.30975
     Eigenvalues ---    0.31086   0.31885   0.33245   0.34259   0.34790
     Eigenvalues ---    0.34849   0.34878   0.34922   0.34929   0.35117
     Eigenvalues ---    0.35266   0.35292   0.35453   0.35518   0.35816
     Eigenvalues ---    0.35881   0.36164   0.36207   0.36317   0.36506
     Eigenvalues ---    0.36854   0.40653   0.41482   0.45308   0.45845
     Eigenvalues ---    0.46849   0.47024   0.47497   0.51684   0.54986
     Eigenvalues ---    0.55056   0.58706   0.88090   0.88574
 RFO step:  Lambda=-2.10926295D-02 EMin= 2.27512659D-04
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.833
 Iteration  1 RMS(Cart)=  0.20224402 RMS(Int)=  0.00542980
 Iteration  2 RMS(Cart)=  0.02058299 RMS(Int)=  0.00079924
 Iteration  3 RMS(Cart)=  0.00007802 RMS(Int)=  0.00079880
 Iteration  4 RMS(Cart)=  0.00000017 RMS(Int)=  0.00079880
 ITry= 1 IFail=0 DXMaxC= 1.08D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91907  -0.00009   0.00000  -0.00555  -0.00555   2.91351
    R2        2.85958  -0.00400   0.00000  -0.00186  -0.00186   2.85772
    R3        2.78678  -0.00762   0.00000  -0.00787  -0.00787   2.77892
    R4        2.05114   0.00000   0.00000   0.00119   0.00119   2.05232
    R5        2.88115  -0.00015   0.00000  -0.00037  -0.00037   2.88078
    R6        2.88300   0.00014   0.00000   0.00053   0.00053   2.88353
    R7        2.05586  -0.00004   0.00000  -0.00049  -0.00049   2.05537
    R8        2.05240  -0.00004   0.00000  -0.00023  -0.00023   2.05217
    R9        2.05119  -0.00008   0.00000  -0.00047  -0.00047   2.05072
   R10        2.04713  -0.00004   0.00000   0.00120   0.00120   2.04833
   R11        2.05387  -0.00004   0.00000  -0.00028  -0.00028   2.05359
   R12        2.05333  -0.00004   0.00000  -0.00030  -0.00030   2.05303
   R13        2.04986  -0.00006   0.00000  -0.00016  -0.00016   2.04970
   R14        2.28285   0.00099   0.00000   0.01871   0.01871   2.30157
   R15        2.47002   0.00021   0.00000  -0.02147  -0.02147   2.44855
   R16        1.90617   0.00020   0.00000  -0.00115  -0.00115   1.90503
   R17        1.90778   0.00138   0.00000   0.00086   0.00086   1.90864
   R18        3.82816  -0.00891   0.00000  -0.01277  -0.01282   3.81534
   R19        3.80908  -0.00657   0.00000   0.00891   0.00895   3.81804
   R20        4.44890   0.00122   0.00000   0.13756   0.13756   4.58647
   R21        2.05658  -0.00008   0.00000  -0.00005  -0.00005   2.05653
   R22        2.04879   0.00013   0.00000  -0.00009  -0.00009   2.04870
   R23        2.05520   0.00012   0.00000  -0.00007  -0.00007   2.05513
   R24        2.88599   0.00010   0.00000  -0.00168  -0.00168   2.88431
   R25        2.05013  -0.00033   0.00000  -0.00064  -0.00064   2.04948
   R26        2.88698  -0.00015   0.00000  -0.00085  -0.00085   2.88613
   R27        2.92117  -0.00039   0.00000  -0.00896  -0.00896   2.91222
   R28        2.05567  -0.00015   0.00000  -0.00082  -0.00082   2.05485
   R29        2.04302  -0.00006   0.00000   0.00141   0.00141   2.04443
   R30        2.05091  -0.00022   0.00000  -0.00070  -0.00070   2.05021
   R31        2.47247  -0.00402   0.00000  -0.03003  -0.03003   2.44244
   R32        1.81458   0.00044   0.00000   0.00269   0.00269   1.81728
   R33        2.77633  -0.00270   0.00000   0.00510   0.00510   2.78144
   R34        2.87313  -0.00522   0.00000  -0.00837  -0.00837   2.86476
   R35        2.05620   0.00060   0.00000   0.00290   0.00290   2.05910
   R36        1.90761   0.00072   0.00000   0.00195   0.00195   1.90956
   R37        1.91931  -0.00613   0.00000  -0.01268  -0.01268   1.90663
   R38        2.28216   0.00509   0.00000   0.02312   0.02312   2.30528
   R39        1.81471   0.00010   0.00000   0.00249   0.00249   1.81720
    A1        2.00866   0.00873   0.00000   0.02003   0.02012   2.02878
    A2        1.95884   0.00622   0.00000   0.01723   0.01726   1.97610
    A3        1.89924  -0.00356   0.00000   0.00218   0.00190   1.90115
    A4        1.89126  -0.01655   0.00000  -0.05152  -0.05147   1.83980
    A5        1.83144   0.00191   0.00000  -0.00407  -0.00408   1.82736
    A6        1.86501   0.00281   0.00000   0.01539   0.01502   1.88003
    A7        1.97255  -0.00037   0.00000  -0.00730  -0.00730   1.96526
    A8        1.96751   0.00012   0.00000   0.00412   0.00412   1.97162
    A9        1.81404   0.00016   0.00000  -0.00131  -0.00130   1.81274
   A10        1.94767   0.00026   0.00000   0.00114   0.00114   1.94881
   A11        1.86636   0.00001   0.00000   0.00548   0.00547   1.87183
   A12        1.88567  -0.00020   0.00000  -0.00197  -0.00197   1.88370
   A13        1.94088   0.00007   0.00000   0.00059   0.00059   1.94147
   A14        1.90828  -0.00018   0.00000   0.00147   0.00147   1.90975
   A15        1.95289  -0.00005   0.00000  -0.00174  -0.00174   1.95116
   A16        1.88268   0.00005   0.00000   0.00058   0.00058   1.88325
   A17        1.89092   0.00002   0.00000   0.00021   0.00021   1.89112
   A18        1.88608   0.00009   0.00000  -0.00109  -0.00109   1.88498
   A19        1.96775   0.00006   0.00000   0.00013   0.00012   1.96788
   A20        1.94213   0.00008   0.00000   0.00218   0.00217   1.94431
   A21        1.91669  -0.00011   0.00000  -0.00220  -0.00221   1.91448
   A22        1.88610  -0.00002   0.00000   0.00091   0.00091   1.88700
   A23        1.86981  -0.00004   0.00000  -0.00158  -0.00158   1.86822
   A24        1.87777   0.00003   0.00000   0.00050   0.00050   1.87827
   A25        2.15177  -0.00923   0.00000  -0.02960  -0.02961   2.12217
   A26        1.98528   0.00501   0.00000   0.03411   0.03411   2.01939
   A27        2.14563   0.00420   0.00000  -0.00468  -0.00469   2.14094
   A28        1.89154   0.00697   0.00000   0.03989   0.04180   1.93334
   A29        1.91764   0.00504   0.00000   0.00305  -0.00031   1.91733
   A30        2.00654  -0.02100   0.00000  -0.12429  -0.12471   1.88183
   A31        1.85246  -0.00280   0.00000   0.00371   0.00339   1.85585
   A32        1.90577   0.00640   0.00000   0.07141   0.07271   1.97848
   A33        1.88382   0.00662   0.00000   0.01574   0.01267   1.89649
   A34        1.59563   0.00707   0.00000   0.05028   0.04961   1.64524
   A35        1.60314   0.00497   0.00000   0.03233   0.03173   1.63487
   A36        1.88988   0.00010   0.00000   0.00159   0.00159   1.89147
   A37        1.97353   0.00016   0.00000  -0.00117  -0.00117   1.97237
   A38        1.87242  -0.00020   0.00000   0.00021   0.00021   1.87263
   A39        1.94066  -0.00003   0.00000  -0.00067  -0.00067   1.93999
   A40        1.87828  -0.00005   0.00000   0.00019   0.00019   1.87846
   A41        1.90554   0.00000   0.00000  -0.00006  -0.00006   1.90548
   A42        1.88697   0.00006   0.00000   0.00324   0.00323   1.89020
   A43        1.90078  -0.00001   0.00000  -0.00251  -0.00253   1.89825
   A44        1.88552   0.00002   0.00000  -0.00047  -0.00048   1.88504
   A45        1.90195   0.00035   0.00000   0.00761   0.00761   1.90956
   A46        1.94426  -0.00023   0.00000  -0.00428  -0.00427   1.93999
   A47        1.94305  -0.00018   0.00000  -0.00350  -0.00350   1.93955
   A48        1.92327   0.00009   0.00000   0.00266   0.00266   1.92593
   A49        1.96688   0.00012   0.00000  -0.00119  -0.00119   1.96569
   A50        1.91393  -0.00043   0.00000  -0.00148  -0.00148   1.91245
   A51        1.89146  -0.00001   0.00000   0.00016   0.00016   1.89161
   A52        1.87954   0.00014   0.00000   0.00121   0.00121   1.88075
   A53        1.88635   0.00009   0.00000  -0.00131  -0.00131   1.88504
   A54        1.91379   0.00055   0.00000   0.01574   0.01574   1.92953
   A55        2.00317   0.00481   0.00000   0.01593   0.01596   2.01913
   A56        2.00948   0.01060   0.00000   0.02500   0.02516   2.03464
   A57        1.89337  -0.00328   0.00000   0.00312   0.00322   1.89659
   A58        1.85889  -0.01506   0.00000  -0.02489  -0.02520   1.83369
   A59        1.85959   0.00288   0.00000   0.00385   0.00338   1.86297
   A60        1.82580  -0.00070   0.00000  -0.02818  -0.02827   1.79753
   A61        2.01228  -0.01632   0.00000  -0.09478  -0.09394   1.91834
   A62        1.82237  -0.00045   0.00000  -0.02222  -0.02389   1.79847
   A63        1.89945   0.01056   0.00000   0.09466   0.09401   1.99346
   A64        1.92606   0.00765   0.00000   0.02801   0.02560   1.95165
   A65        1.93045   0.00292   0.00000   0.00328   0.00734   1.93779
   A66        1.86511  -0.00380   0.00000  -0.00395  -0.00563   1.85948
   A67        2.01270   0.00553   0.00000   0.02895   0.02891   2.04161
   A68        2.13256   0.00602   0.00000  -0.00073  -0.00077   2.13179
   A69        2.13748  -0.01159   0.00000  -0.02865  -0.02868   2.10880
   A70        1.92368  -0.00064   0.00000   0.00807   0.00807   1.93176
   A71        3.19877   0.01204   0.00000   0.08260   0.08134   3.28011
   A72        3.19520  -0.00426   0.00000  -0.06462  -0.06380   3.13140
    D1       -1.37235  -0.00521   0.00000  -0.00002  -0.00004  -1.37239
    D2        0.85641  -0.00507   0.00000  -0.00116  -0.00119   0.85522
    D3        2.89388  -0.00515   0.00000  -0.00226  -0.00230   2.89158
    D4        2.73702   0.00511   0.00000   0.03975   0.03974   2.77676
    D5       -1.31740   0.00525   0.00000   0.03861   0.03859  -1.27881
    D6        0.72006   0.00517   0.00000   0.03751   0.03749   0.75755
    D7        0.67663   0.00018   0.00000   0.00889   0.00894   0.68557
    D8        2.90539   0.00032   0.00000   0.00775   0.00780   2.91318
    D9       -1.34034   0.00024   0.00000   0.00665   0.00669  -1.33364
   D10       -2.28118  -0.00053   0.00000  -0.05171  -0.05168  -2.33286
   D11        0.89371  -0.00009   0.00000  -0.04606  -0.04605   0.84766
   D12       -0.07238   0.00072   0.00000  -0.05608  -0.05627  -0.12866
   D13        3.10250   0.00116   0.00000  -0.05043  -0.05064   3.05186
   D14        1.91511  -0.00242   0.00000  -0.06307  -0.06288   1.85223
   D15       -1.19319  -0.00198   0.00000  -0.05742  -0.05725  -1.25044
   D16       -1.36747  -0.00148   0.00000  -0.03550  -0.03583  -1.40330
   D17        0.64951   0.00181   0.00000  -0.00711  -0.00768   0.64183
   D18        2.77829  -0.00063   0.00000  -0.07311  -0.07250   2.70579
   D19        2.67834  -0.00462   0.00000  -0.03435  -0.03462   2.64372
   D20       -1.58787  -0.00133   0.00000  -0.00595  -0.00647  -1.59434
   D21        0.54091  -0.00377   0.00000  -0.07195  -0.07129   0.46963
   D22        0.71311  -0.00047   0.00000  -0.01310  -0.01319   0.69992
   D23        2.73008   0.00282   0.00000   0.01530   0.01497   2.74505
   D24       -1.42432   0.00038   0.00000  -0.05070  -0.04985  -1.47417
   D25       -0.90789   0.00000   0.00000   0.00052   0.00053  -0.90736
   D26       -2.98499   0.00001   0.00000  -0.00150  -0.00150  -2.98648
   D27        1.20937   0.00005   0.00000  -0.00001   0.00000   1.20937
   D28        3.13620  -0.00007   0.00000   0.00002   0.00002   3.13622
   D29        1.05910  -0.00006   0.00000  -0.00200  -0.00200   1.05710
   D30       -1.02973  -0.00003   0.00000  -0.00051  -0.00051  -1.03024
   D31        1.07761   0.00002   0.00000  -0.00157  -0.00158   1.07603
   D32       -0.99949   0.00002   0.00000  -0.00359  -0.00360  -1.00309
   D33       -3.08832   0.00006   0.00000  -0.00210  -0.00211  -3.09043
   D34        0.92156   0.00018   0.00000   0.00537   0.00537   0.92693
   D35       -1.20087   0.00011   0.00000   0.00251   0.00251  -1.19836
   D36        3.00513   0.00010   0.00000   0.00194   0.00195   3.00708
   D37       -3.11983   0.00000   0.00000  -0.00021  -0.00021  -3.12004
   D38        1.04092  -0.00008   0.00000  -0.00308  -0.00308   1.03785
   D39       -1.03626  -0.00009   0.00000  -0.00364  -0.00363  -1.03990
   D40       -1.07287   0.00004   0.00000   0.00590   0.00590  -1.06697
   D41        3.08788  -0.00003   0.00000   0.00304   0.00303   3.09092
   D42        1.01070  -0.00005   0.00000   0.00248   0.00248   1.01317
   D43        3.10363  -0.00032   0.00000  -0.00289  -0.00292   3.10071
   D44       -0.00480   0.00042   0.00000   0.00328   0.00331  -0.00149
   D45        1.15643   0.00118   0.00000   0.05653   0.05780   1.21422
   D46       -0.97333   0.00190   0.00000   0.03684   0.04081  -0.93252
   D47       -2.97979  -0.00166   0.00000  -0.01302  -0.01187  -2.99166
   D48       -2.84452   0.00385   0.00000   0.06192   0.06222  -2.78230
   D49        1.29765   0.00427   0.00000   0.10930   0.10817   1.40583
   D50       -0.68921   0.00123   0.00000   0.05502   0.05131  -0.63790
   D51        1.28891   0.00094   0.00000   0.01600   0.01697   1.30589
   D52       -0.85210   0.00135   0.00000   0.06339   0.06292  -0.78917
   D53       -2.83896  -0.00169   0.00000   0.00911   0.00606  -2.83290
   D54       -0.72395  -0.00003   0.00000  -0.00609  -0.00402  -0.72797
   D55       -2.86496   0.00039   0.00000   0.04130   0.04193  -2.82303
   D56        1.43136  -0.00265   0.00000  -0.01299  -0.01493   1.41643
   D57        2.24703   0.00065   0.00000  -0.00161   0.00139   2.24842
   D58        0.13092   0.00097   0.00000   0.03473   0.03489   0.16581
   D59       -1.85587   0.00097   0.00000   0.00918   0.01232  -1.84355
   D60       -0.95274   0.00022   0.00000   0.00205   0.00206  -0.95067
   D61       -3.01621   0.00001   0.00000  -0.00102  -0.00103  -3.01724
   D62        1.11644   0.00014   0.00000   0.00099   0.00099   1.11743
   D63       -3.08317   0.00000   0.00000   0.00132   0.00133  -3.08184
   D64        1.13654  -0.00022   0.00000  -0.00175  -0.00176   1.13478
   D65       -1.01399  -0.00008   0.00000   0.00026   0.00026  -1.01374
   D66        1.13023   0.00007   0.00000   0.00153   0.00154   1.13177
   D67       -0.93325  -0.00014   0.00000  -0.00153  -0.00155  -0.93479
   D68       -3.08378   0.00000   0.00000   0.00047   0.00047  -3.08331
   D69       -3.09407  -0.00006   0.00000  -0.00438  -0.00437  -3.09844
   D70        1.07399  -0.00019   0.00000  -0.00566  -0.00565   1.06834
   D71       -1.02806  -0.00009   0.00000  -0.00219  -0.00218  -1.03024
   D72       -1.03930   0.00021   0.00000   0.00241   0.00241  -1.03690
   D73        3.12876   0.00007   0.00000   0.00113   0.00113   3.12988
   D74        1.02671   0.00017   0.00000   0.00460   0.00459   1.03130
   D75        1.11196   0.00004   0.00000  -0.00007  -0.00007   1.11189
   D76       -1.00316  -0.00010   0.00000  -0.00135  -0.00136  -1.00452
   D77       -3.10521   0.00000   0.00000   0.00212   0.00211  -3.10310
   D78        1.43552  -0.00402   0.00000  -0.01873  -0.01859   1.41692
   D79       -0.73229   0.00369   0.00000  -0.01958  -0.01966  -0.75196
   D80       -2.77054   0.00037   0.00000  -0.00144  -0.00148  -2.77202
   D81       -0.63452  -0.00397   0.00000  -0.01989  -0.01976  -0.65428
   D82       -2.80233   0.00374   0.00000  -0.02074  -0.02083  -2.82316
   D83        1.44261   0.00042   0.00000  -0.00261  -0.00265   1.43996
   D84       -2.76142  -0.00413   0.00000  -0.02419  -0.02406  -2.78548
   D85        1.35395   0.00358   0.00000  -0.02504  -0.02513   1.32882
   D86       -0.68429   0.00026   0.00000  -0.00690  -0.00695  -0.69124
   D87       -3.09702   0.00057   0.00000   0.00267   0.00277  -3.09425
   D88        0.01335  -0.00068   0.00000  -0.01331  -0.01340  -0.00005
   D89       -2.82356   0.00452   0.00000   0.12727   0.12809  -2.69547
   D90       -0.76462  -0.00142   0.00000   0.05543   0.05544  -0.70918
   D91        1.29553   0.00048   0.00000   0.07006   0.06955   1.36508
   D92       -0.57806   0.00976   0.00000   0.15188   0.15253  -0.42553
   D93        1.48089   0.00382   0.00000   0.08004   0.07988   1.56076
   D94       -2.74216   0.00572   0.00000   0.09467   0.09399  -2.64816
   D95        1.36369   0.00369   0.00000   0.11090   0.11158   1.47526
   D96       -2.86055  -0.00225   0.00000   0.03907   0.03892  -2.82163
   D97       -0.80041  -0.00036   0.00000   0.05369   0.05304  -0.74737
   D98       -0.56131   0.00072   0.00000   0.04749   0.04753  -0.51377
   D99        2.61161   0.00163   0.00000   0.06296   0.06294   2.67455
   D100      -2.80312  -0.00109   0.00000   0.02821   0.02854  -2.77458
   D101       0.36979  -0.00018   0.00000   0.04368   0.04395   0.41374
   D102       1.51491   0.00210   0.00000   0.04610   0.04582   1.56073
   D103      -1.59536   0.00301   0.00000   0.06158   0.06123  -1.53413
         Item               Value     Threshold  Converged?
 Maximum Force            0.021001     0.000450     NO 
 RMS     Force            0.003940     0.000300     NO 
 Maximum Displacement     1.082430     0.001800     NO 
 RMS     Displacement     0.215272     0.001200     NO 
 Predicted change in Energy=-1.293476D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 16:46:21 2021, MaxMem=  4294967296 cpu:        98.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.881460   -0.482785    0.350061
      2          6           0       -4.153508   -0.949323   -0.385653
      3          6           0       -5.428407   -0.393132    0.238216
      4          1           0       -5.460750   -0.587030    1.306237
      5          1           0       -6.290422   -0.872668   -0.214138
      6          1           0       -5.519531    0.675669    0.082461
      7          6           0       -4.101671   -0.688675   -1.888233
      8          1           0       -3.209315   -1.096987   -2.355059
      9          1           0       -4.141400    0.374593   -2.107731
     10          1           0       -4.954211   -1.155351   -2.369756
     11          6           0       -2.407768    0.920062    0.042632
     12          8           0       -1.237780    1.160626   -0.195331
     13          7           0       -1.719293   -1.350054    0.105729
     14          1           0       -1.758299   -2.172437    0.687469
     15          1           0       -1.730281   -1.677256   -0.849748
     16         29           0       -0.053338   -0.245800    0.391301
     17          1           0        4.389460   -0.143781    1.005734
     18          1           0        3.731296    2.226880    1.258694
     19          1           0        4.045749    2.513329   -0.450217
     20          6           0        4.320688    1.904364    0.407856
     21          6           0        4.162209    0.417533    0.101516
     22          1           0        4.977050    0.593792   -1.892189
     23          6           0        5.153582    0.015422   -0.988463
     24          1           0        5.093406   -1.035378   -1.238716
     25          8           0        3.231593   -2.252658   -0.407307
     26          6           0        2.715550    0.086405   -0.313764
     27          1           0        5.359953    2.111801    0.638341
     28          7           0        1.661635    0.822292    0.403272
     29          6           0        2.303378   -1.370235   -0.233332
     30          8           0        1.136264   -1.681087   -0.061938
     31          1           0        2.862973   -3.140428   -0.379453
     32          1           0        6.164771    0.223305   -0.654783
     33         17           0       -0.363858   -0.068081    2.791838
     34          1           0       -4.162845   -2.026139   -0.232770
     35          1           0       -3.073452   -0.480785    1.418997
     36          8           0       -3.315159    1.843557    0.094363
     37          1           0       -2.930096    2.707985   -0.076541
     38          1           0        2.595001    0.317006   -1.371867
     39          1           0        1.868700    0.910226    1.388410
     40          1           0        1.567295    1.760643    0.044711
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.541766   0.000000
     3  C    2.550977   1.524443   0.000000
     4  H    2.752794   2.168554   1.085961   0.000000
     5  H    3.477262   2.145156   1.085195   1.755416   0.000000
     6  H    2.893621   2.173878   1.083927   1.759401   1.754876
     7  C    2.557590   1.525900   2.523760   3.473049   2.761717
     8  H    2.793279   2.189033   3.484947   4.328291   3.758600
     9  H    2.891936   2.172200   2.783749   3.784254   3.124043
    10  H    3.485118   2.149473   2.758144   3.753997   2.551873
    11  C    1.512242   2.593383   3.299544   3.631627   4.284251
    12  O    2.387454   3.604106   4.490377   4.810663   5.446451
    13  N    1.470539   2.515441   3.832855   4.002739   4.607106
    14  H    2.056759   2.895622   4.103346   4.074866   4.800254
    15  H    2.047319   2.572412   4.063099   4.444464   4.673997
    16  Cu   2.838333   4.232021   5.379266   5.494874   6.297677
    17  H    7.308290   8.692937   9.850977   9.864755  10.774007
    18  H    7.203918   8.658076   9.581545   9.613223  10.592982
    19  H    7.589688   8.900671   9.933835  10.152382  10.879206
    20  C    7.587671   8.976925  10.017590  10.133640  10.986102
    21  C    7.105323   8.441373   9.625787   9.749966  10.536686
    22  H    8.242747   9.381788  10.667060  10.980525  11.485743
    23  C    8.160990   9.376356  10.660682  10.876242  11.504500
    24  H    8.150341   9.286579  10.644357  10.865910  11.431000
    25  O    6.409014   7.499258   8.880885   9.014841   9.623432
    26  C    5.664906   6.947076   8.176715   8.362404   9.057443
    27  H    8.644991  10.046143  11.082576  11.172170  12.056741
    28  N    4.727130   6.130001   7.195359   7.316412   8.154096
    29  C    5.292491   6.472384   7.807534   7.953953   8.608214
    30  O    4.212811   5.349950   6.696553   6.825647   7.472106
    31  H    6.371323   7.350645   8.756490   8.868244   9.431580
    32  H    9.129215  10.388185  11.643849  11.817571  12.511082
    33  Cl   3.531653   5.023394   5.681223   5.334287   6.693834
    34  H    2.088919   1.087655   2.119006   2.474699   2.420212
    35  H    1.086042   2.154718   2.635856   2.392319   3.628994
    36  O    2.380199   2.955237   3.080469   3.461207   4.040451
    37  H    3.219530   3.868875   3.994691   4.378745   4.912413
    38  H    5.796233   6.936756   8.214118   8.537250   9.039159
    39  H    5.057931   6.547688   7.501297   7.481267   8.504007
    40  H    4.991756   6.344818   7.322297   7.516411   8.291263
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784852   0.000000
     8  H    3.797487   1.086712   0.000000
     9  H    2.605155   1.086415   1.759403   0.000000
    10  H    3.112167   1.084654   1.745933   1.752154   0.000000
    11  C    3.121599   3.030773   3.234175   2.815507   4.075699
    12  O    4.318072   3.806272   3.694346   3.564567   4.889144
    13  N    4.306495   3.176323   2.887851   3.706807   4.078067
    14  H    4.756533   3.785127   3.538222   4.469863   4.538165
    15  H    4.556719   2.771143   2.188656   3.406773   3.602296
    16  Cu   5.551914   4.667056   4.269333   4.831387   5.698181
    17  H    9.985591   8.987283   8.363307   9.096040   9.986059
    18  H    9.453443   8.930789   8.501729   8.760316  10.002158
    19  H    9.754759   8.871368   8.324587   8.622700   9.906721
    20  C    9.921969   9.106701   8.564038   8.959649  10.153853
    21  C    9.685199   8.571727   7.916306   8.592586   9.575503
    22  H   10.681019   9.168855   8.371951   9.123631  10.095421
    23  C   10.747007   9.325505   8.546525   9.369016  10.268698
    24  H   10.830864   9.224506   8.377660   9.382156  10.111787
    25  O    9.241057   7.643032   6.827489   8.009676   8.488973
    26  C    8.265639   7.039474   6.377408   7.093598   8.037057
    27  H   10.987932  10.185704   9.627519  10.041639  11.229644
    28  N    7.189823   6.383550   5.917615   6.338832   7.441113
    29  C    8.092179   6.650404   5.913221   6.934909   7.568559
    30  O    7.062206   5.635264   4.948094   6.022029   6.534241
    31  H    9.221840   7.536164   6.704577   8.025183   8.307238
    32  H   11.716274  10.380411   9.618088  10.409185  11.334619
    33  Cl   5.871529   6.021582   5.970412   6.202545   6.992535
    34  H    3.039693   2.129110   2.505325   3.046219   2.439517
    35  H    3.017783   3.469614   3.826442   3.782855   4.283332
    36  O    2.494667   3.310814   3.828534   2.773040   4.213291
    37  H    3.295567   4.023944   4.443807   3.322306   4.927600
    38  H    8.251626   6.791424   6.054430   6.776719   7.755915
    39  H    7.506429   6.995584   6.620324   6.973608   8.058692
    40  H    7.169498   6.470905   6.061431   6.256464   7.540737
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.217937   0.000000
    13  N    2.373058   2.574103   0.000000
    14  H    3.225085   3.487060   1.008096   0.000000
    15  H    2.828673   2.953708   1.010009   1.615248   0.000000
    16  Cu   2.650310   1.930045   2.018994   2.589699   2.530100
    17  H    6.947059   5.899988   6.291420   6.481641   6.576137
    18  H    6.393332   5.286095   6.620628   7.058042   7.036805
    19  H    6.665529   5.459894   6.962077   7.545708   7.147247
    20  C    6.809872   5.640350   6.867597   7.324792   7.143093
    21  C    6.589431   5.458954   6.141372   6.488737   6.325699
    22  H    7.641042   6.467205   7.253360   7.724739   7.157697
    23  C    7.684761   6.541411   7.092122   7.441074   7.090273
    24  H    7.857048   6.781961   6.951217   7.207562   6.864838
    25  O    6.486215   5.627675   5.058574   5.109206   5.014681
    26  C    5.202922   4.098389   4.680515   5.110789   4.812815
    27  H    7.881155   6.717873   7.898344   8.308226   8.175743
    28  N    4.086522   2.979832   4.029676   4.554681   4.395780
    29  C    5.245619   4.352758   4.036986   4.241300   4.092021
    30  O    4.397394   3.705295   2.879566   3.030104   2.972833
    31  H    6.666817   5.945514   4.943481   4.840608   4.843555
    32  H    8.629038   7.475790   8.075414   8.385480   8.122930
    33  Cl   3.565407   3.346138   3.270450   3.286511   4.209240
    34  H    3.440384   4.325838   2.557854   2.578776   2.533722
    35  H    2.073616   2.944482   2.077028   2.264166   2.895316
    36  O    1.295715   2.205860   3.570164   4.347850   3.974834
    37  H    1.866467   2.296164   4.238744   5.076943   4.611697
    38  H    5.233754   4.097089   4.855462   5.421200   4.791424
    39  H    4.483235   3.495876   4.430330   4.811367   4.965588
    40  H    4.062968   2.878556   4.525684   5.190552   4.846979
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.486244   0.000000
    18  H    4.603257   2.473298   0.000000
    19  H    5.012331   3.049289   1.761054   0.000000
    20  C    4.873970   2.134733   1.084124   1.087529   0.000000
    21  C    4.277245   1.088268   2.190544   2.170330   1.526311
    22  H    5.587848   3.047496   3.761242   2.575117   2.727382
    23  C    5.392959   2.141507   3.458780   2.785057   2.492292
    24  H    5.456131   2.515560   4.328363   3.783205   3.456931
    25  O    3.931415   2.790108   4.805364   4.835217   4.373951
    26  C    2.876494   2.143836   2.843589   2.770922   2.530252
    27  H    5.909571   2.482838   1.746598   1.753088   1.084539
    28  N    2.020419   2.955890   2.643504   3.045004   2.870795
    29  C    2.684890   2.718678   4.147810   4.262037   3.899187
    30  O    1.918496   3.753200   4.873445   5.119472   4.818373
    31  H    4.180647   3.637142   5.678513   5.776585   5.309870
    32  H    6.322914   2.458414   3.687480   3.126710   2.712158
    33  Cl   2.427053   5.078378   4.938387   6.051383   5.614168
    34  H    4.521849   8.844155   9.090110   9.382700   9.371744
    35  H    3.198823   7.481939   7.325418   7.946175   7.834836
    36  O    3.884978   8.008823   7.152282   7.411351   7.642521
    37  H    4.149634   7.929678   6.810908   6.988558   7.311246
    38  H    3.230976   3.014198   3.443637   2.788896   2.943656
    39  H    2.454557   2.758913   2.284660   3.269561   2.821709
    40  H    2.602381   3.537655   2.524685   2.637086   2.780953
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160993   0.000000
    23  C    1.527275   1.087380   0.000000
    24  H    2.185017   1.759193   1.081863   0.000000
    25  O    2.873128   3.654282   3.029187   2.374734   0.000000
    26  C    1.541079   2.804148   2.530664   2.787136   2.397137
    27  H    2.143202   2.975658   2.661557   3.674115   4.967071
    28  N    2.551031   4.038977   3.844693   4.233688   3.546424
    29  C    2.600670   3.709141   3.257903   2.984490   1.292486
    30  O    3.686091   4.824576   4.458188   4.178602   2.199176
    31  H    3.818172   4.549956   3.946793   3.185028   0.961662
    32  H    2.149411   1.754741   1.084925   1.753022   3.846450
    33  Cl   5.287621   7.134668   6.688782   6.852938   5.285279
    34  H    8.682730   9.651704   9.567385   9.363317   7.399965
    35  H    7.409286   8.770932   8.586395   8.606310   6.799155
    36  O    7.612136   8.617948   8.731218   8.987175   7.738902
    37  H    7.455110   8.383875   8.568977   8.929726   7.917310
    38  H    2.153393   2.453875   2.604667   2.844064   2.817587
    39  H    2.675636   4.530375   4.152186   4.591938   3.884058
    40  H    2.922456   4.091399   4.120036   4.679569   4.368156
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.464332   0.000000
    28  N    1.471873   3.923729   0.000000
    29  C    1.515966   4.714555   2.371555   0.000000
    30  O    2.383608   5.719785   2.599873   1.219902   0.000000
    31  H    3.230867   5.903958   4.214146   1.862279   2.282984
    32  H    3.468741   2.426173   4.664387   4.198493   5.409627
    33  Cl   4.376230   6.492415   3.255861   4.238091   3.605023
    34  H    7.195951  10.419456   6.514804   6.499404   5.313078
    35  H    6.069326   8.857384   5.015052   5.694877   4.621212
    36  O    6.294728   8.696288   5.089880   6.481034   5.680027
    37  H    6.229148   8.342147   4.986988   6.636695   5.983265
    38  H    1.089628   3.860982   2.068237   2.056231   2.799322
    39  H    2.072012   3.767656   1.010497   2.831871   3.058573
    40  H    2.061569   3.854862   1.008944   3.228238   3.470254
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.721481   0.000000
    33  Cl   5.468898   7.388309   0.000000
    34  H    7.115143  10.578173   5.235890   0.000000
    35  H    6.749019   9.494266   3.065440   2.510623   0.000000
    36  O    7.951976   9.646528   4.431806   3.974939   2.686195
    37  H    8.237436   9.445878   4.745495   4.894488   3.524974
    38  H    3.607014   3.642287   5.122458   7.242675   6.368418
    39  H    4.530090   4.806529   2.812652   6.901448   5.134269
    40  H    5.087159   4.897906   3.823649   6.873952   5.333779
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961622   0.000000
    38  H    6.277752   6.158031   0.000000
    39  H    5.423841   5.329772   2.915227   0.000000
    40  H    4.883410   4.597683   2.268690   1.618512   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 4.89D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.818797   -0.156879    0.287472
      2          6           0       -4.100984   -0.935175   -0.069308
      3          6           0       -5.363288   -0.100499    0.114626
      4          1           0       -5.399212    0.345607    1.104076
      5          1           0       -6.235661   -0.736314    0.003492
      6          1           0       -5.431491    0.693282   -0.620329
      7          6           0       -4.044370   -1.572911   -1.454393
      8          1           0       -3.161256   -2.189883   -1.597209
      9          1           0       -4.061344   -0.820737   -2.238129
     10          1           0       -4.907011   -2.214833   -1.596734
     11          6           0       -2.315214    0.815931   -0.755082
     12          8           0       -1.140453    0.858148   -1.073710
     13          7           0       -1.675683   -1.030687    0.591174
     14          1           0       -1.732049   -1.377737    1.535969
     15          1           0       -1.694224   -1.841478   -0.010815
     16         29           0        0.013789    0.010722    0.220380
     17          1           0        4.458086    0.362865    0.720982
     18          1           0        3.851194    2.470867   -0.421478
     19          1           0        4.170805    1.732724   -1.988100
     20          6           0        4.433051    1.712410   -0.932859
     21          6           0        4.242468    0.316917   -0.344722
     22          1           0        5.059827   -0.682403   -2.077689
     23          6           0        5.224372   -0.649870   -1.003323
     24          1           0        5.141476   -1.656178   -0.614864
     25          8           0        3.254368   -2.154172    0.737980
     26          6           0        2.788797   -0.165102   -0.516257
     27          1           0        5.476662    1.995162   -0.848284
     28          7           0        1.751340    0.866411   -0.354777
     29          6           0        2.345439   -1.311970    0.370468
     30          8           0        1.172003   -1.449861    0.674105
     31          1           0        2.866757   -2.863026    1.259589
     32          1           0        6.239979   -0.307764   -0.834305
     33         17           0       -0.291532    1.523084    2.093913
     34          1           0       -4.133392   -1.735375    0.666643
     35          1           0       -3.010121    0.453990    1.164810
     36          8           0       -3.202507    1.622315   -1.246340
     37          1           0       -2.799037    2.230580   -1.872394
     38          1           0        2.672660   -0.572596   -1.520124
     39          1           0        1.960784    1.493384    0.409515
     40          1           0        1.677007    1.437864   -1.182957
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6710417      0.1679576      0.1617843
 Leave Link  202 at Fri Jul 23 16:46:21 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2170.5775593054 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2746
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.19D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     178
 GePol: Fraction of low-weight points (<1% of avg)   =       6.48%
 GePol: Cavity surface area                          =    367.231 Ang**2
 GePol: Cavity volume                                =    397.528 Ang**3
 Leave Link  301 at Fri Jul 23 16:46:21 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.82D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   585   586   586   586   586 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Jul 23 16:46:25 2021, MaxMem=  4294967296 cpu:        46.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 16:46:25 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.984621    0.173821    0.008093    0.015595 Ang=  20.12 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75320500646    
 Leave Link  401 at Fri Jul 23 16:46:33 2021, MaxMem=  4294967296 cpu:       110.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22621548.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2743.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.21D-15 for   2333   1364.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2743.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.00D-09 for   2194   2177.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.55D-15 for   1367.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.38D-15 for   2102    153.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    678.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.11D-16 for   2712   2568.
 E= -2904.97308080877    
 DIIS: error= 5.34D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.97308080877     IErMin= 1 ErrMin= 5.34D-03
 ErrMax= 5.34D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-01 BMatP= 3.46D-01
 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.34D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.463 Goal=   None    Shift=    0.000
 Gap=     0.461 Goal=   None    Shift=    0.000
 GapD=    0.461 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.20D-03 MaxDP=4.48D-01              OVMax= 7.57D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.15D-03    CP:  1.03D+00
 E= -2905.08095754838     Delta-E=       -0.107876739612 Rises=F Damp=F
 DIIS: error= 3.82D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.08095754838     IErMin= 2 ErrMin= 3.82D-03
 ErrMax= 3.82D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-02 BMatP= 3.46D-01
 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.82D-02
 Coeff-Com:  0.475D-01 0.952D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.457D-01 0.954D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=8.77D-04 MaxDP=1.36D-01 DE=-1.08D-01 OVMax= 2.50D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.12D-04    CP:  1.04D+00  1.09D+00
 E= -2905.08324365693     Delta-E=       -0.002286108553 Rises=F Damp=F
 DIIS: error= 5.24D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.08324365693     IErMin= 2 ErrMin= 3.82D-03
 ErrMax= 5.24D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-02 BMatP= 3.66D-02
 IDIUse=3 WtCom= 1.21D-01 WtEn= 8.79D-01
 Coeff-Com: -0.631D-01 0.605D+00 0.458D+00
 Coeff-En:   0.000D+00 0.338D+00 0.662D+00
 Coeff:     -0.766D-02 0.370D+00 0.637D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.316 Goal=   None    Shift=    0.000
 RMSDP=5.44D-04 MaxDP=8.22D-02 DE=-2.29D-03 OVMax= 2.54D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.71D-04    CP:  1.03D+00  1.08D+00  5.37D-01
 E= -2905.08687105688     Delta-E=       -0.003627399952 Rises=F Damp=F
 DIIS: error= 3.82D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.08687105688     IErMin= 2 ErrMin= 3.82D-03
 ErrMax= 3.82D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-02 BMatP= 3.66D-02
 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.82D-02
 Coeff-Com: -0.203D-01 0.651D-01 0.415D+00 0.541D+00
 Coeff-En:   0.000D+00 0.000D+00 0.258D+00 0.742D+00
 Coeff:     -0.196D-01 0.626D-01 0.409D+00 0.548D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.00D-04 MaxDP=4.49D-02 DE=-3.63D-03 OVMax= 1.48D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.28D-04    CP:  1.04D+00  1.10D+00  7.88D-01  6.30D-01
 E= -2905.08946411447     Delta-E=       -0.002593057585 Rises=F Damp=F
 DIIS: error= 7.15D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.08946411447     IErMin= 5 ErrMin= 7.15D-04
 ErrMax= 7.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-04 BMatP= 2.86D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.15D-03
 Coeff-Com: -0.139D-02-0.546D-01 0.137D+00 0.285D+00 0.634D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.138D-02-0.542D-01 0.136D+00 0.283D+00 0.637D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.83D-05 MaxDP=4.23D-03 DE=-2.59D-03 OVMax= 1.35D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.74D-05    CP:  1.04D+00  1.10D+00  8.12D-01  6.84D-01  1.16D+00
 E= -2905.09013263732     Delta-E=       -0.000668522848 Rises=F Damp=F
 DIIS: error= 6.47D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09013263732     IErMin= 6 ErrMin= 6.47D-04
 ErrMax= 6.47D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-04 BMatP= 8.19D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.47D-03
 Coeff-Com:  0.599D-02-0.208D-01-0.121D+00-0.155D+00 0.922D-01 0.120D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.595D-02-0.206D-01-0.120D+00-0.154D+00 0.916D-01 0.120D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.82D-05 MaxDP=1.29D-02 DE=-6.69D-04 OVMax= 2.16D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.27D-05    CP:  1.04D+00  1.09D+00  8.31D-01  7.59D-01  1.53D+00
                    CP:  2.01D+00
 E= -2905.09113511788     Delta-E=       -0.001002480562 Rises=F Damp=F
 DIIS: error= 5.77D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09113511788     IErMin= 7 ErrMin= 5.77D-04
 ErrMax= 5.77D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-04 BMatP= 4.55D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.77D-03
 Coeff-Com:  0.798D-03 0.891D-01-0.191D+00-0.428D+00-0.721D+00 0.185D+00
 Coeff-Com:  0.207D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.794D-03 0.886D-01-0.190D+00-0.426D+00-0.717D+00 0.184D+00
 Coeff:      0.206D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.92D-04 MaxDP=1.71D-02 DE=-1.00D-03 OVMax= 4.93D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.04D-05    CP:  1.04D+00  1.09D+00  8.62D-01  8.36D-01  2.34D+00
                    CP:  3.00D+00  2.54D+00
 E= -2905.09293583713     Delta-E=       -0.001800719250 Rises=F Damp=F
 DIIS: error= 3.77D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09293583713     IErMin= 8 ErrMin= 3.77D-04
 ErrMax= 3.77D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-04 BMatP= 3.48D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03
 Coeff-Com: -0.494D-02 0.703D-01-0.395D-04-0.101D+00-0.362D+00-0.841D+00
 Coeff-Com:  0.110D+01 0.114D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.492D-02 0.700D-01-0.393D-04-0.100D+00-0.361D+00-0.838D+00
 Coeff:      0.110D+01 0.114D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.44D-04 MaxDP=1.16D-02 DE=-1.80D-03 OVMax= 3.57D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.77D-05    CP:  1.03D+00  1.09D+00  8.80D-01  8.23D-01  2.97D+00
                    CP:  3.00D+00  3.00D+00  2.00D+00
 E= -2905.09376828281     Delta-E=       -0.000832445684 Rises=F Damp=F
 DIIS: error= 2.35D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09376828281     IErMin= 9 ErrMin= 2.35D-04
 ErrMax= 2.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-05 BMatP= 1.87D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03
 Coeff-Com: -0.105D-02-0.866D-03 0.204D-01 0.536D-01 0.601D-01-0.162D-01
 Coeff-Com: -0.251D+00 0.818D-01 0.105D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.105D-02-0.864D-03 0.203D-01 0.535D-01 0.600D-01-0.162D-01
 Coeff:     -0.250D+00 0.816D-01 0.105D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.39D-05 MaxDP=1.03D-02 DE=-8.32D-04 OVMax= 5.44D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.57D-05    CP:  1.03D+00  1.09D+00  8.67D-01  8.55D-01  2.88D+00
                    CP:  3.00D+00  3.00D+00  2.20D+00  1.34D+00
 E= -2905.09389928043     Delta-E=       -0.000130997617 Rises=F Damp=F
 DIIS: error= 1.74D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09389928043     IErMin=10 ErrMin= 1.74D-04
 ErrMax= 1.74D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-05 BMatP= 9.61D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03
 Coeff-Com:  0.369D-03-0.130D-01 0.115D-01 0.535D-01-0.218D-01-0.641D-02
 Coeff-Com: -0.176D+00-0.372D+00 0.343D-01 0.149D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.368D-03-0.129D-01 0.115D-01 0.534D-01-0.218D-01-0.640D-02
 Coeff:     -0.176D+00-0.372D+00 0.342D-01 0.149D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.15D-04 MaxDP=1.08D-02 DE=-1.31D-04 OVMax= 2.83D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.13D-05    CP:  1.03D+00  1.08D+00  8.44D-01  9.32D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.17D+00  1.54D+00
 E= -2905.09412625908     Delta-E=       -0.000226978651 Rises=F Damp=F
 DIIS: error= 1.47D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09412625908     IErMin=11 ErrMin= 1.47D-04
 ErrMax= 1.47D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 4.10D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03
 Coeff-Com:  0.558D-03 0.167D-02-0.171D-01-0.377D-01-0.579D-01 0.135D-01
 Coeff-Com:  0.167D+00-0.181D+00-0.517D+00 0.776D+00 0.851D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.557D-03 0.167D-02-0.171D-01-0.377D-01-0.578D-01 0.134D-01
 Coeff:      0.167D+00-0.181D+00-0.516D+00 0.775D+00 0.851D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.34D-05 MaxDP=5.00D-03 DE=-2.27D-04 OVMax= 3.83D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.06D-05    CP:  1.03D+00  1.08D+00  8.46D-01  9.41D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.37D+00  1.90D+00
                    CP:  1.15D+00
 E= -2905.09414281488     Delta-E=       -0.000016555796 Rises=F Damp=F
 DIIS: error= 5.85D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09414281488     IErMin=12 ErrMin= 5.85D-05
 ErrMax= 5.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 2.34D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.556D-04 0.664D-02-0.123D-01-0.341D-01-0.457D-01 0.162D-02
 Coeff-Com:  0.161D+00 0.359D-01-0.304D+00 0.307D-01 0.100D+00 0.106D+01
 Coeff:      0.556D-04 0.664D-02-0.123D-01-0.341D-01-0.457D-01 0.162D-02
 Coeff:      0.161D+00 0.359D-01-0.304D+00 0.307D-01 0.100D+00 0.106D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.38D-05 MaxDP=1.76D-03 DE=-1.66D-05 OVMax= 1.52D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.56D-06    CP:  1.03D+00  1.08D+00  8.42D-01  9.54D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.43D+00  2.13D+00
                    CP:  1.18D+00  1.23D+00
 E= -2905.09414548224     Delta-E=       -0.000002667361 Rises=F Damp=F
 DIIS: error= 1.52D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09414548224     IErMin=13 ErrMin= 1.52D-05
 ErrMax= 1.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-07 BMatP= 2.75D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-03 0.268D-02 0.633D-04-0.218D-02-0.149D-01-0.203D-01
 Coeff-Com:  0.367D-01 0.515D-01-0.284D-01-0.871D-01-0.752D-01 0.283D+00
 Coeff-Com:  0.854D+00
 Coeff:     -0.172D-03 0.268D-02 0.633D-04-0.218D-02-0.149D-01-0.203D-01
 Coeff:      0.367D-01 0.515D-01-0.284D-01-0.871D-01-0.752D-01 0.283D+00
 Coeff:      0.854D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.54D-06 MaxDP=8.91D-04 DE=-2.67D-06 OVMax= 8.68D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.41D-06    CP:  1.03D+00  1.08D+00  8.40D-01  9.60D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.46D+00  2.15D+00
                    CP:  1.23D+00  1.36D+00  1.25D+00
 E= -2905.09414591286     Delta-E=       -0.000000430625 Rises=F Damp=F
 DIIS: error= 1.27D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09414591286     IErMin=14 ErrMin= 1.27D-05
 ErrMax= 1.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 5.13D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.393D-04-0.585D-03 0.198D-02 0.505D-02 0.472D-02-0.331D-02
 Coeff-Com: -0.178D-01 0.322D-02 0.401D-01-0.244D-01-0.240D-01-0.123D+00
 Coeff-Com:  0.152D+00 0.986D+00
 Coeff:     -0.393D-04-0.585D-03 0.198D-02 0.505D-02 0.472D-02-0.331D-02
 Coeff:     -0.178D-01 0.322D-02 0.401D-01-0.244D-01-0.240D-01-0.123D+00
 Coeff:      0.152D+00 0.986D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.50D-06 MaxDP=1.90D-04 DE=-4.31D-07 OVMax= 3.17D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.15D-07    CP:  1.03D+00  1.08D+00  8.40D-01  9.61D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.46D+00  2.15D+00
                    CP:  1.24D+00  1.40D+00  1.32D+00  1.12D+00
 E= -2905.09414612187     Delta-E=       -0.000000209011 Rises=F Damp=F
 DIIS: error= 1.08D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09414612187     IErMin=15 ErrMin= 1.08D-05
 ErrMax= 1.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-08 BMatP= 1.34D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.855D-04-0.180D-02 0.690D-03 0.293D-02 0.117D-01 0.126D-01
 Coeff-Com: -0.288D-01-0.284D-01 0.341D-01 0.294D-01 0.301D-01-0.192D+00
 Coeff-Com: -0.429D+00 0.455D+00 0.110D+01
 Coeff:      0.855D-04-0.180D-02 0.690D-03 0.293D-02 0.117D-01 0.126D-01
 Coeff:     -0.288D-01-0.284D-01 0.341D-01 0.294D-01 0.301D-01-0.192D+00
 Coeff:     -0.429D+00 0.455D+00 0.110D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.36D-06 MaxDP=1.51D-04 DE=-2.09D-07 OVMax= 3.45D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.18D-07    CP:  1.03D+00  1.08D+00  8.40D-01  9.62D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.47D+00  2.16D+00
                    CP:  1.24D+00  1.43D+00  1.40D+00  1.30D+00  1.71D+00
 E= -2905.09414634466     Delta-E=       -0.000000222788 Rises=F Damp=F
 DIIS: error= 8.52D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09414634466     IErMin=16 ErrMin= 8.52D-06
 ErrMax= 8.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-08 BMatP= 9.88D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.492D-04-0.311D-04-0.113D-02-0.288D-02 0.447D-03 0.597D-02
 Coeff-Com:  0.381D-02-0.918D-02-0.188D-01 0.198D-01 0.276D-01 0.991D-01
 Coeff-Com: -0.225D+00-0.789D+00 0.196D+00 0.169D+01
 Coeff:      0.492D-04-0.311D-04-0.113D-02-0.288D-02 0.447D-03 0.597D-02
 Coeff:      0.381D-02-0.918D-02-0.188D-01 0.198D-01 0.276D-01 0.991D-01
 Coeff:     -0.225D+00-0.789D+00 0.196D+00 0.169D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.00D-06 MaxDP=2.02D-04 DE=-2.23D-07 OVMax= 4.69D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.20D-07    CP:  1.03D+00  1.08D+00  8.41D-01  9.63D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.48D+00  2.17D+00
                    CP:  1.25D+00  1.41D+00  1.50D+00  1.62D+00  2.74D+00
                    CP:  1.96D+00
 E= -2905.09414658663     Delta-E=       -0.000000241970 Rises=F Damp=F
 DIIS: error= 4.98D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09414658663     IErMin=17 ErrMin= 4.98D-06
 ErrMax= 4.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-08 BMatP= 6.11D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.468D-04 0.139D-02-0.997D-03-0.329D-02-0.864D-02-0.600D-02
 Coeff-Com:  0.214D-01 0.173D-01-0.318D-01-0.143D-01-0.142D-01 0.199D+00
 Coeff-Com:  0.250D+00-0.710D+00-0.813D+00 0.677D+00 0.144D+01
 Coeff:     -0.468D-04 0.139D-02-0.997D-03-0.329D-02-0.864D-02-0.600D-02
 Coeff:      0.214D-01 0.173D-01-0.318D-01-0.143D-01-0.142D-01 0.199D+00
 Coeff:      0.250D+00-0.710D+00-0.813D+00 0.677D+00 0.144D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.88D-06 MaxDP=1.67D-04 DE=-2.42D-07 OVMax= 5.05D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.92D-07    CP:  1.03D+00  1.08D+00  8.41D-01  9.63D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.48D+00  2.18D+00
                    CP:  1.27D+00  1.43D+00  1.53D+00  1.77D+00  3.00D+00
                    CP:  3.00D+00  1.92D+00
 E= -2905.09414670731     Delta-E=       -0.000000120674 Rises=F Damp=F
 DIIS: error= 1.55D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09414670731     IErMin=18 ErrMin= 1.55D-06
 ErrMax= 1.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-09 BMatP= 2.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-04 0.274D-03-0.196D-03-0.412D-03-0.158D-02-0.133D-03
 Coeff-Com:  0.289D-02 0.471D-02-0.349D-02-0.876D-02-0.147D-01 0.190D-01
 Coeff-Com:  0.103D+00 0.810D-02-0.209D+00-0.199D+00 0.336D+00 0.964D+00
 Coeff:     -0.117D-04 0.274D-03-0.196D-03-0.412D-03-0.158D-02-0.133D-03
 Coeff:      0.289D-02 0.471D-02-0.349D-02-0.876D-02-0.147D-01 0.190D-01
 Coeff:      0.103D+00 0.810D-02-0.209D+00-0.199D+00 0.336D+00 0.964D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.45D-07 MaxDP=8.65D-05 DE=-1.21D-07 OVMax= 1.41D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.67D-07    CP:  1.03D+00  1.08D+00  8.41D-01  9.63D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.49D+00  2.19D+00
                    CP:  1.27D+00  1.44D+00  1.55D+00  1.71D+00  3.00D+00
                    CP:  3.00D+00  2.14D+00  1.32D+00
 E= -2905.09414671588     Delta-E=       -0.000000008574 Rises=F Damp=F
 DIIS: error= 4.81D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09414671588     IErMin=19 ErrMin= 4.81D-07
 ErrMax= 4.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-10 BMatP= 5.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.344D-05-0.171D-03 0.164D-03 0.511D-03 0.109D-02 0.523D-03
 Coeff-Com: -0.300D-02-0.184D-02 0.461D-02 0.147D-02-0.721D-04-0.353D-01
 Coeff-Com: -0.169D-01 0.156D+00 0.992D-01-0.221D+00-0.198D+00 0.345D+00
 Coeff-Com:  0.868D+00
 Coeff:      0.344D-05-0.171D-03 0.164D-03 0.511D-03 0.109D-02 0.523D-03
 Coeff:     -0.300D-02-0.184D-02 0.461D-02 0.147D-02-0.721D-04-0.353D-01
 Coeff:     -0.169D-01 0.156D+00 0.992D-01-0.221D+00-0.198D+00 0.345D+00
 Coeff:      0.868D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.63D-07 MaxDP=3.72D-05 DE=-8.57D-09 OVMax= 4.06D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.15D-07    CP:  1.03D+00  1.08D+00  8.41D-01  9.63D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.49D+00  2.19D+00
                    CP:  1.27D+00  1.44D+00  1.56D+00  1.75D+00  3.00D+00
                    CP:  3.00D+00  2.27D+00  1.39D+00  1.16D+00
 E= -2905.09414671669     Delta-E=       -0.000000000815 Rises=F Damp=F
 DIIS: error= 2.71D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09414671669     IErMin=20 ErrMin= 2.71D-07
 ErrMax= 2.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 8.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-05-0.710D-04 0.728D-04 0.174D-03 0.461D-03 0.655D-04
 Coeff-Com: -0.111D-02-0.101D-02 0.162D-02 0.152D-02 0.174D-02-0.106D-01
 Coeff-Com: -0.148D-01 0.383D-01 0.450D-01-0.334D-01-0.847D-01-0.251D-01
 Coeff-Com:  0.203D+00 0.879D+00
 Coeff:      0.194D-05-0.710D-04 0.728D-04 0.174D-03 0.461D-03 0.655D-04
 Coeff:     -0.111D-02-0.101D-02 0.162D-02 0.152D-02 0.174D-02-0.106D-01
 Coeff:     -0.148D-01 0.383D-01 0.450D-01-0.334D-01-0.847D-01-0.251D-01
 Coeff:      0.203D+00 0.879D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=7.01D-08 MaxDP=1.10D-05 DE=-8.15D-10 OVMax= 1.02D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09414671731     Delta-E=       -0.000000000615 Rises=F Damp=F
 DIIS: error= 2.04D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09414671731     IErMin=20 ErrMin= 2.04D-07
 ErrMax= 2.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-11 BMatP= 1.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.203D-04-0.315D-04-0.858D-04-0.126D-03 0.503D-04 0.340D-03
 Coeff-Com:  0.109D-03-0.544D-03-0.782D-04-0.148D-03 0.526D-02 0.146D-02
 Coeff-Com: -0.269D-01-0.146D-01 0.445D-01 0.308D-01-0.862D-01-0.175D+00
 Coeff-Com:  0.137D+00 0.108D+01
 Coeff:      0.203D-04-0.315D-04-0.858D-04-0.126D-03 0.503D-04 0.340D-03
 Coeff:      0.109D-03-0.544D-03-0.782D-04-0.148D-03 0.526D-02 0.146D-02
 Coeff:     -0.269D-01-0.146D-01 0.445D-01 0.308D-01-0.862D-01-0.175D+00
 Coeff:      0.137D+00 0.108D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.30D-08 MaxDP=1.17D-05 DE=-6.15D-10 OVMax= 4.70D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.90D-08    CP:  1.00D+00
 E= -2905.09414671740     Delta-E=       -0.000000000089 Rises=F Damp=F
 DIIS: error= 1.67D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09414671740     IErMin=20 ErrMin= 1.67D-07
 ErrMax= 1.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 4.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.485D-05 0.544D-06-0.126D-04 0.425D-04 0.207D-04 0.902D-05
 Coeff-Com: -0.104D-03-0.425D-04-0.340D-04 0.646D-03 0.319D-03-0.366D-02
 Coeff-Com: -0.315D-02 0.397D-02 0.841D-02 0.439D-02-0.325D-01-0.149D+00
 Coeff-Com:  0.310D-01 0.114D+01
 Coeff:     -0.485D-05 0.544D-06-0.126D-04 0.425D-04 0.207D-04 0.902D-05
 Coeff:     -0.104D-03-0.425D-04-0.340D-04 0.646D-03 0.319D-03-0.366D-02
 Coeff:     -0.315D-02 0.397D-02 0.841D-02 0.439D-02-0.325D-01-0.149D+00
 Coeff:      0.310D-01 0.114D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.73D-08 MaxDP=3.45D-06 DE=-8.91D-11 OVMax= 3.83D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.58D-08    CP:  1.00D+00  1.15D+00
 E= -2905.09414671728     Delta-E=        0.000000000123 Rises=F Damp=F
 DIIS: error= 1.40D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09414671740     IErMin=20 ErrMin= 1.40D-07
 ErrMax= 1.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 1.82D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.208D-05-0.209D-05-0.427D-04 0.298D-04 0.232D-04-0.354D-04
 Coeff-Com: -0.130D-04 0.233D-03-0.134D-02-0.258D-03 0.104D-01 0.437D-02
 Coeff-Com: -0.207D-01-0.105D-01 0.527D-01 0.800D-01-0.137D+00-0.629D+00
 Coeff-Com:  0.289D+00 0.136D+01
 Coeff:      0.208D-05-0.209D-05-0.427D-04 0.298D-04 0.232D-04-0.354D-04
 Coeff:     -0.130D-04 0.233D-03-0.134D-02-0.258D-03 0.104D-01 0.437D-02
 Coeff:     -0.207D-01-0.105D-01 0.527D-01 0.800D-01-0.137D+00-0.629D+00
 Coeff:      0.289D+00 0.136D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.31D-08 MaxDP=3.50D-06 DE= 1.23D-10 OVMax= 5.86D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.51D-08    CP:  1.00D+00  1.31D+00  1.92D+00
 E= -2905.09414671734     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 1.04D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.09414671740     IErMin=20 ErrMin= 1.04D-07
 ErrMax= 1.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-12 BMatP= 1.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.197D-04 0.139D-04-0.690D-04-0.272D-04 0.148D-03-0.233D-04
 Coeff-Com: -0.150D-03-0.104D-02 0.641D-03 0.619D-02 0.193D-02-0.935D-02
 Coeff-Com: -0.685D-02 0.119D-01 0.399D-01 0.608D-01-0.159D+00-0.751D+00
 Coeff-Com:  0.252D+00 0.155D+01
 Coeff:      0.197D-04 0.139D-04-0.690D-04-0.272D-04 0.148D-03-0.233D-04
 Coeff:     -0.150D-03-0.104D-02 0.641D-03 0.619D-02 0.193D-02-0.935D-02
 Coeff:     -0.685D-02 0.119D-01 0.399D-01 0.608D-01-0.159D+00-0.751D+00
 Coeff:      0.252D+00 0.155D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.72D-08 MaxDP=5.21D-06 DE=-6.82D-11 OVMax= 7.66D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.92D-09    CP:  1.00D+00  1.55D+00  3.00D+00  1.75D+00
 E= -2905.09414671740     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 5.51D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.09414671740     IErMin=20 ErrMin= 5.51D-08
 ErrMax= 5.51D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-12 BMatP= 6.89D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.192D-04-0.343D-04-0.726D-04 0.406D-04 0.194D-03-0.121D-03
 Coeff-Com:  0.227D-03 0.344D-03-0.460D-02-0.210D-02 0.107D-01 0.411D-02
 Coeff-Com: -0.324D-01-0.347D-01 0.113D+00 0.342D+00-0.328D+00-0.840D+00
 Coeff-Com:  0.266D+00 0.151D+01
 Coeff:      0.192D-04-0.343D-04-0.726D-04 0.406D-04 0.194D-03-0.121D-03
 Coeff:      0.227D-03 0.344D-03-0.460D-02-0.210D-02 0.107D-01 0.411D-02
 Coeff:     -0.324D-01-0.347D-01 0.113D+00 0.342D+00-0.328D+00-0.840D+00
 Coeff:      0.266D+00 0.151D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.36D-08 MaxDP=4.09D-06 DE=-5.28D-11 OVMax= 6.99D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.71D-08    CP:  1.00D+00  1.76D+00  3.00D+00  2.42D+00  1.77D+00
 E= -2905.09414671741     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 1.36D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09414671741     IErMin=20 ErrMin= 1.36D-08
 ErrMax= 1.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-13 BMatP= 2.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.212D-05-0.100D-04-0.597D-05 0.480D-04-0.492D-04 0.139D-03
 Coeff-Com:  0.140D-04-0.215D-02-0.768D-03 0.464D-02 0.192D-02-0.123D-01
 Coeff-Com: -0.154D-01 0.283D-01 0.126D+00 0.194D-01-0.309D+00-0.183D+00
 Coeff-Com:  0.507D+00 0.835D+00
 Coeff:      0.212D-05-0.100D-04-0.597D-05 0.480D-04-0.492D-04 0.139D-03
 Coeff:      0.140D-04-0.215D-02-0.768D-03 0.464D-02 0.192D-02-0.123D-01
 Coeff:     -0.154D-01 0.283D-01 0.126D+00 0.194D-01-0.309D+00-0.183D+00
 Coeff:      0.507D+00 0.835D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.92D-09 MaxDP=8.82D-07 DE=-1.64D-11 OVMax= 1.36D-06

 Error on total polarization charges =  0.01733
 SCF Done:  E(UBHandHLYP) =  -2905.09414672     A.U. after   26 cycles
            NFock= 26  Conv=0.59D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.900940909816D+03 PE=-1.121563907066D+04 EE= 3.239026454820D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Fri Jul 23 16:59:51 2021, MaxMem=  4294967296 cpu:     12464.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.97633961D+02


 **** Warning!!: The largest beta MO coefficient is  0.97533341D+02

 Leave Link  801 at Fri Jul 23 16:59:51 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Jul 23 16:59:54 2021, MaxMem=  4294967296 cpu:        50.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 16:59:54 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 23 17:14:23 2021, MaxMem=  4294967296 cpu:     13601.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 1.68D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.41D+01 5.98D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.55D-01 7.92D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.05D-03 3.99D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.72D-05 6.80D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.70D-07 5.08D-05.
    107 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.06D-09 4.59D-06.
     39 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.81D-11 2.99D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.32D-13 2.98D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.10D-14 4.45D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 2.67D-15 2.73D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 2.41D-14 6.31D-09.
      3 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 2.35D-15 2.54D-09.
      3 vectors produced by pass 13 Test12= 8.78D-14 1.00D-09 XBig12= 7.55D-15 4.18D-09.
      2 vectors produced by pass 14 Test12= 8.78D-14 1.00D-09 XBig12= 1.12D-15 2.13D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 4.95D-15
 Solved reduced A of dimension   886 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.62 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 23 21:20:40 2021, MaxMem=  4294967296 cpu:     78377.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Fri Jul 23 21:20:59 2021, MaxMem=  4294967296 cpu:       295.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 23 21:20:59 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 23 21:30:46 2021, MaxMem=  4294967296 cpu:      9347.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 5.32149740D-01-2.62538761D+00-2.94769184D+00
 Polarizability= 2.46350954D+02-2.59807748D+00 2.07392504D+02
                -5.44144625D+00-3.66879523D+00 1.96128896D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000127174    0.000030531   -0.001242251
      2        6          -0.000486781    0.000998816   -0.000395617
      3        6           0.000030259    0.000178875   -0.000230654
      4        1          -0.000005227   -0.000034218   -0.000031793
      5        1          -0.000038260    0.000077986   -0.000020789
      6        1          -0.000008966    0.000010348    0.000062204
      7        6           0.000050960   -0.000016353    0.000219766
      8        1           0.000069051   -0.000075475   -0.000088543
      9        1          -0.000007723    0.000081656    0.000023595
     10        1          -0.000001525    0.000060969   -0.000017956
     11        6          -0.005466705    0.001063924    0.000236495
     12        8          -0.014892936    0.018072018   -0.003904332
     13        7          -0.002984805   -0.001109026   -0.001570609
     14        1          -0.000185219    0.001223289    0.001102620
     15        1           0.000327780   -0.001037648    0.000115373
     16       29           0.000452647   -0.002712887    0.007774077
     17        1          -0.000274828    0.000268604    0.000158596
     18        1           0.000075560    0.000008175    0.000003701
     19        1           0.000165636    0.000155297   -0.000037028
     20        6          -0.000270568    0.000073376   -0.000339370
     21        6           0.000744137   -0.001624990    0.000617584
     22        1          -0.000059870    0.000018273   -0.000058692
     23        6          -0.000036799   -0.000306704   -0.000011730
     24        1           0.000062759    0.000022332   -0.000002296
     25        8          -0.000759102    0.000290101    0.000065724
     26        6          -0.000753791    0.000521326    0.000407561
     27        1          -0.000017488   -0.000042291    0.000028833
     28        7           0.000645771    0.002385729   -0.001345467
     29        6           0.003399226   -0.000601933   -0.001825126
     30        8           0.016159585   -0.015473855   -0.001908618
     31        1           0.000185602   -0.000437781   -0.000147123
     32        1           0.000009060   -0.000053059    0.000002227
     33       17           0.000021792   -0.000334366    0.004388942
     34        1           0.000169364    0.000012654    0.000410222
     35        1           0.000740707   -0.000810309    0.000288486
     36        8           0.001120222   -0.000564497   -0.001781223
     37        1          -0.000151998    0.000159708    0.000076157
     38        1           0.000320457    0.001694875   -0.000012367
     39        1           0.001697084   -0.000453628   -0.000564666
     40        1           0.000082108   -0.001719845   -0.000445914
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.018072018 RMS     0.003228799
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Jul 23 21:30:47 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.063724532 RMS     0.011555645
 Search for a local minimum.
 Step number   2 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11556D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.81D-04 DEPred=-1.29D-02 R= 7.58D-02
 Trust test= 7.58D-02 RLast= 5.05D-01 DXMaxT set to 1.50D-01
 ITU= -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00393  -0.00214  -0.00120   0.00022   0.00196
     Eigenvalues ---    0.00204   0.00292   0.00319   0.00350   0.00427
     Eigenvalues ---    0.00620   0.01695   0.01876   0.02033   0.02052
     Eigenvalues ---    0.02261   0.02844   0.03510   0.03659   0.03749
     Eigenvalues ---    0.03978   0.04086   0.04163   0.04418   0.04473
     Eigenvalues ---    0.04538   0.04616   0.04687   0.04746   0.04775
     Eigenvalues ---    0.04792   0.04840   0.04850   0.04887   0.04935
     Eigenvalues ---    0.04993   0.05009   0.05097   0.05450   0.05782
     Eigenvalues ---    0.05918   0.06238   0.06464   0.07675   0.08352
     Eigenvalues ---    0.08684   0.09049   0.09962   0.11219   0.12616
     Eigenvalues ---    0.12715   0.12981   0.13153   0.13533   0.13701
     Eigenvalues ---    0.14125   0.14253   0.14902   0.15008   0.15295
     Eigenvalues ---    0.15630   0.15921   0.16125   0.16277   0.17780
     Eigenvalues ---    0.18219   0.18636   0.19328   0.19424   0.19993
     Eigenvalues ---    0.21971   0.22314   0.25043   0.25161   0.27030
     Eigenvalues ---    0.28478   0.28663   0.30270   0.30779   0.31539
     Eigenvalues ---    0.32007   0.32257   0.34150   0.34519   0.34882
     Eigenvalues ---    0.34893   0.34935   0.34995   0.35071   0.35221
     Eigenvalues ---    0.35292   0.35603   0.35633   0.35659   0.36139
     Eigenvalues ---    0.36306   0.36340   0.36426   0.36824   0.38344
     Eigenvalues ---    0.42458   0.44044   0.46499   0.46892   0.47416
     Eigenvalues ---    0.47713   0.51738   0.52420   0.55187   0.55505
     Eigenvalues ---    0.83570   0.83889   2.48897   2.87374
 Eigenvalue     1 is  -3.93D-03 should be greater than     0.000000 Eigenvector:
                          D21       D24       D18       D20       D19
   1                   -0.32014  -0.30927  -0.29949  -0.26953  -0.26099
                          D23       D22       D17       D16       D45
   1                   -0.25866  -0.25012  -0.24887  -0.24033   0.18468
 Eigenvalue     2 is  -2.14D-03 should be greater than     0.000000 Eigenvector:
                          D92       D95       D89       D93       D94
   1                   -0.30522  -0.28634  -0.26621  -0.23871  -0.23784
                          D96       D97      D100       D90      D102
   1                   -0.21982  -0.21895   0.20082  -0.19970   0.19887
 Eigenvalue     3 is  -1.20D-03 should be greater than     0.000000 Eigenvector:
                          D10       D14       D12       D11       D15
   1                   -0.39946  -0.39444  -0.38682  -0.31107  -0.30605
                          D13       D47       D45       D46       D57
   1                   -0.29844   0.19452   0.18634   0.17781  -0.14278
 RFO step:  Lambda=-2.93165413D-02 EMin=-3.92689381D-03
 Quintic linear search produced a step of -0.37208.
 Maximum step size (   0.150) exceeded in Quadratic search.
    -- Step size scaled by   0.451
 Iteration  1 RMS(Cart)=  0.14239707 RMS(Int)=  0.00336048
 Iteration  2 RMS(Cart)=  0.01012484 RMS(Int)=  0.00050091
 Iteration  3 RMS(Cart)=  0.00004689 RMS(Int)=  0.00050068
 Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.00050068
 ITry= 1 IFail=0 DXMaxC= 6.47D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91351  -0.00017   0.00207  -0.00060   0.00146   2.91498
    R2        2.85772   0.01240   0.00069  -0.00185  -0.00116   2.85656
    R3        2.77892   0.02535   0.00293   0.00816   0.01109   2.79001
    R4        2.05232   0.00015  -0.00044   0.00208   0.00164   2.05396
    R5        2.88078   0.00002   0.00014  -0.00001   0.00013   2.88091
    R6        2.88353  -0.00011  -0.00020   0.00099   0.00079   2.88432
    R7        2.05537   0.00004   0.00018  -0.00020  -0.00002   2.05535
    R8        2.05217  -0.00003   0.00009   0.00001   0.00009   2.05226
    R9        2.05072   0.00000   0.00017  -0.00009   0.00008   2.05080
   R10        2.04833   0.00001  -0.00044  -0.00066  -0.00111   2.04722
   R11        2.05359   0.00012   0.00010   0.00100   0.00110   2.05469
   R12        2.05303   0.00008   0.00011   0.00009   0.00020   2.05323
   R13        2.04970  -0.00002   0.00006  -0.00020  -0.00014   2.04955
   R14        2.30157  -0.00997  -0.00696  -0.00510  -0.01206   2.28951
   R15        2.44855  -0.00103   0.00799   0.00213   0.01011   2.45866
   R16        1.90503  -0.00036   0.00043  -0.00108  -0.00065   1.90437
   R17        1.90864   0.00023  -0.00032   0.00071   0.00039   1.90903
   R18        3.81534   0.00901   0.00477  -0.01184  -0.00704   3.80830
   R19        3.81804   0.00993  -0.00333   0.01053   0.00716   3.82520
   R20        4.58647   0.00431  -0.05118   0.04643  -0.00475   4.58171
   R21        2.05653  -0.00006   0.00002  -0.00049  -0.00047   2.05606
   R22        2.04870  -0.00003   0.00003  -0.00025  -0.00022   2.04848
   R23        2.05513   0.00007   0.00002  -0.00024  -0.00022   2.05492
   R24        2.88431   0.00010   0.00063   0.00013   0.00076   2.88507
   R25        2.04948  -0.00002   0.00024  -0.00017   0.00007   2.04955
   R26        2.88613   0.00012   0.00032   0.00085   0.00116   2.88729
   R27        2.91222   0.00016   0.00333  -0.00084   0.00249   2.91471
   R28        2.05485   0.00007   0.00031  -0.00015   0.00016   2.05501
   R29        2.04443  -0.00002  -0.00052  -0.00111  -0.00163   2.04279
   R30        2.05021   0.00000   0.00026  -0.00012   0.00014   2.05035
   R31        2.44244  -0.00030   0.01117  -0.00330   0.00788   2.45032
   R32        1.81728   0.00033  -0.00100   0.00042  -0.00058   1.81669
   R33        2.78144   0.02282  -0.00190   0.00876   0.00686   2.78829
   R34        2.86476   0.01023   0.00311  -0.00433  -0.00122   2.86354
   R35        2.05910   0.00033  -0.00108   0.00184   0.00076   2.05986
   R36        1.90956  -0.00024  -0.00073   0.00061  -0.00012   1.90944
   R37        1.90663  -0.00145   0.00472  -0.00434   0.00038   1.90701
   R38        2.30528  -0.01178  -0.00860   0.00081  -0.00779   2.29749
   R39        1.81720   0.00007  -0.00093  -0.00040  -0.00133   1.81588
    A1        2.02878  -0.02861  -0.00749  -0.00183  -0.00929   2.01949
    A2        1.97610  -0.02189  -0.00642  -0.01142  -0.01789   1.95821
    A3        1.90115   0.01206  -0.00071   0.00485   0.00408   1.90522
    A4        1.83980   0.05189   0.01915   0.02225   0.04144   1.88124
    A5        1.82736  -0.00380   0.00152  -0.01456  -0.01308   1.81428
    A6        1.88003  -0.00744  -0.00559   0.00066  -0.00477   1.87526
    A7        1.96526   0.00017   0.00271   0.00295   0.00566   1.97092
    A8        1.97162  -0.00016  -0.00153  -0.00655  -0.00808   1.96354
    A9        1.81274  -0.00010   0.00048  -0.00007   0.00041   1.81315
   A10        1.94881  -0.00012  -0.00043   0.00162   0.00120   1.95002
   A11        1.87183   0.00004  -0.00204   0.00038  -0.00166   1.87017
   A12        1.88370   0.00019   0.00073   0.00190   0.00264   1.88633
   A13        1.94147  -0.00004  -0.00022  -0.00036  -0.00058   1.94089
   A14        1.90975   0.00008  -0.00055  -0.00039  -0.00094   1.90881
   A15        1.95116   0.00004   0.00065   0.00068   0.00132   1.95248
   A16        1.88325  -0.00001  -0.00021   0.00039   0.00017   1.88343
   A17        1.89112  -0.00002  -0.00008  -0.00015  -0.00023   1.89089
   A18        1.88498  -0.00006   0.00041  -0.00016   0.00025   1.88524
   A19        1.96788   0.00007  -0.00005   0.00079   0.00074   1.96862
   A20        1.94431  -0.00009  -0.00081  -0.00071  -0.00152   1.94278
   A21        1.91448   0.00006   0.00082   0.00017   0.00099   1.91548
   A22        1.88700   0.00002  -0.00034  -0.00042  -0.00076   1.88624
   A23        1.86822  -0.00004   0.00059  -0.00031   0.00028   1.86850
   A24        1.87827  -0.00002  -0.00019   0.00050   0.00031   1.87858
   A25        2.12217   0.03210   0.01102   0.01087   0.02189   2.14405
   A26        2.01939  -0.01523  -0.01269  -0.00469  -0.01738   2.00201
   A27        2.14094  -0.01677   0.00174  -0.00642  -0.00468   2.13626
   A28        1.93334  -0.02287  -0.01555  -0.00483  -0.02201   1.91133
   A29        1.91733  -0.01596   0.00012  -0.02294  -0.01964   1.89769
   A30        1.88183   0.06372   0.04640   0.05372   0.10030   1.98213
   A31        1.85585   0.01087  -0.00126   0.01117   0.00878   1.86464
   A32        1.97848  -0.02511  -0.02705   0.00937  -0.01904   1.95944
   A33        1.89649  -0.01261  -0.00471  -0.05036  -0.05369   1.84280
   A34        1.64524   0.00160  -0.01846   0.02474   0.00629   1.65153
   A35        1.63487   0.00093  -0.01181   0.02233   0.01052   1.64539
   A36        1.89147  -0.00004  -0.00059   0.00085   0.00025   1.89172
   A37        1.97237   0.00002   0.00043   0.00286   0.00330   1.97566
   A38        1.87263  -0.00002  -0.00008  -0.00171  -0.00179   1.87084
   A39        1.93999   0.00024   0.00025  -0.00125  -0.00100   1.93898
   A40        1.87846  -0.00008  -0.00007   0.00021   0.00014   1.87861
   A41        1.90548  -0.00013   0.00002  -0.00108  -0.00106   1.90442
   A42        1.89020  -0.00002  -0.00120   0.00240   0.00120   1.89140
   A43        1.89825   0.00009   0.00094   0.00075   0.00170   1.89995
   A44        1.88504  -0.00007   0.00018  -0.00104  -0.00086   1.88418
   A45        1.90956   0.00003  -0.00283  -0.00339  -0.00622   1.90334
   A46        1.93999   0.00011   0.00159  -0.00035   0.00124   1.94123
   A47        1.93955  -0.00014   0.00130   0.00172   0.00302   1.94257
   A48        1.92593  -0.00005  -0.00099  -0.00032  -0.00131   1.92462
   A49        1.96569   0.00007   0.00044   0.00235   0.00280   1.96848
   A50        1.91245   0.00002   0.00055  -0.00236  -0.00181   1.91064
   A51        1.89161  -0.00001  -0.00006   0.00053   0.00047   1.89208
   A52        1.88075   0.00003  -0.00045   0.00050   0.00005   1.88080
   A53        1.88504  -0.00006   0.00049  -0.00074  -0.00025   1.88479
   A54        1.92953   0.00065  -0.00586   0.00270  -0.00316   1.92637
   A55        2.01913  -0.02094  -0.00594  -0.00039  -0.00638   2.01274
   A56        2.03464  -0.02893  -0.00936   0.00177  -0.00772   2.02693
   A57        1.89659   0.01059  -0.00120   0.00048  -0.00084   1.89574
   A58        1.83369   0.04908   0.00938   0.01870   0.02824   1.86193
   A59        1.86297  -0.00502  -0.00126  -0.00581  -0.00689   1.85609
   A60        1.79753  -0.00169   0.01052  -0.01754  -0.00697   1.79056
   A61        1.91834   0.06251   0.03495   0.03676   0.07137   1.98971
   A62        1.79847  -0.01184   0.00889  -0.04365  -0.03326   1.76521
   A63        1.99346  -0.02543  -0.03498   0.02955  -0.00582   1.98764
   A64        1.95165  -0.01892  -0.00952  -0.02465  -0.03285   1.91880
   A65        1.93779  -0.02020  -0.00273  -0.01047  -0.01539   1.92240
   A66        1.85948   0.01171   0.00209   0.00785   0.01006   1.86955
   A67        2.04161  -0.01432  -0.01076   0.00192  -0.00882   2.03279
   A68        2.13179  -0.01485   0.00029  -0.00406  -0.00376   2.12802
   A69        2.10880   0.02919   0.01067   0.00176   0.01244   2.12124
   A70        1.93176   0.00039  -0.00300  -0.00092  -0.00393   1.92783
   A71        3.28011   0.00252  -0.03027   0.04707   0.01681   3.29692
   A72        3.13140   0.00483   0.02374  -0.01429   0.00871   3.14011
    D1       -1.37239   0.01492   0.00002   0.02849   0.02852  -1.34387
    D2        0.85522   0.01476   0.00044   0.02766   0.02811   0.88334
    D3        2.89158   0.01486   0.00085   0.02669   0.02755   2.91913
    D4        2.77676  -0.01473  -0.01479   0.00897  -0.00580   2.77096
    D5       -1.27881  -0.01489  -0.01436   0.00814  -0.00621  -1.28502
    D6        0.75755  -0.01480  -0.01395   0.00716  -0.00677   0.75078
    D7        0.68557   0.00036  -0.00333   0.01210   0.00875   0.69432
    D8        2.91318   0.00020  -0.00290   0.01128   0.00834   2.92152
    D9       -1.33364   0.00029  -0.00249   0.01030   0.00778  -1.32586
   D10       -2.33286   0.00257   0.01923  -0.01184   0.00738  -2.32548
   D11        0.84766   0.00011   0.01713  -0.00497   0.01218   0.85984
   D12       -0.12866  -0.00420   0.02094  -0.01007   0.01099  -0.11766
   D13        3.05186  -0.00666   0.01884  -0.00321   0.01579   3.06765
   D14        1.85223   0.00700   0.02340  -0.00634   0.01690   1.86913
   D15       -1.25044   0.00455   0.02130   0.00053   0.02169  -1.22874
   D16       -1.40330   0.00320   0.01333  -0.09144  -0.07812  -1.48142
   D17        0.64183  -0.00697   0.00286  -0.09467  -0.09172   0.55010
   D18        2.70579   0.00609   0.02697  -0.13667  -0.10982   2.59598
   D19        2.64372   0.01554   0.01288  -0.09818  -0.08524   2.55848
   D20       -1.59434   0.00537   0.00241  -0.10141  -0.09884  -1.69318
   D21        0.46963   0.01843   0.02652  -0.14342  -0.11693   0.35269
   D22        0.69992  -0.00043   0.00491  -0.09203  -0.08717   0.61275
   D23        2.74505  -0.01060  -0.00557  -0.09526  -0.10077   2.64427
   D24       -1.47417   0.00246   0.01855  -0.13726  -0.11887  -1.59304
   D25       -0.90736  -0.00008  -0.00020  -0.00254  -0.00274  -0.91010
   D26       -2.98648  -0.00009   0.00056  -0.00255  -0.00199  -2.98847
   D27        1.20937  -0.00010   0.00000  -0.00253  -0.00253   1.20684
   D28        3.13622   0.00010  -0.00001   0.00259   0.00258   3.13879
   D29        1.05710   0.00008   0.00074   0.00258   0.00332   1.06042
   D30       -1.03024   0.00008   0.00019   0.00260   0.00279  -1.02745
   D31        1.07603  -0.00009   0.00059  -0.00087  -0.00028   1.07575
   D32       -1.00309  -0.00010   0.00134  -0.00087   0.00047  -1.00262
   D33       -3.09043  -0.00011   0.00079  -0.00085  -0.00006  -3.09049
   D34        0.92693  -0.00002  -0.00200   0.00046  -0.00154   0.92539
   D35       -1.19836  -0.00002  -0.00093   0.00098   0.00004  -1.19832
   D36        3.00708   0.00001  -0.00072   0.00070  -0.00003   3.00705
   D37       -3.12004  -0.00002   0.00008   0.00040   0.00047  -3.11957
   D38        1.03785  -0.00003   0.00114   0.00091   0.00205   1.03990
   D39       -1.03990   0.00001   0.00135   0.00063   0.00198  -1.03791
   D40       -1.06697   0.00007  -0.00220   0.00296   0.00077  -1.06620
   D41        3.09092   0.00007  -0.00113   0.00347   0.00235   3.09327
   D42        1.01317   0.00011  -0.00092   0.00319   0.00228   1.01545
   D43        3.10071   0.00178   0.00109  -0.00202  -0.00089   3.09982
   D44       -0.00149  -0.00191  -0.00123   0.00450   0.00323   0.00173
   D45        1.21422  -0.00419  -0.02150   0.10643   0.08403   1.29825
   D46       -0.93252  -0.00447  -0.01519   0.06748   0.05058  -0.88194
   D47       -2.99166   0.00575   0.00442   0.08146   0.08431  -2.90736
   D48       -2.78230   0.00169  -0.02315   0.04182   0.01954  -2.76276
   D49        1.40583  -0.00446  -0.04025   0.07109   0.03217   1.43800
   D50       -0.63790   0.00343  -0.01909   0.06018   0.04340  -0.59450
   D51        1.30589  -0.00187  -0.00632  -0.01970  -0.02617   1.27972
   D52       -0.78917  -0.00802  -0.02341   0.00958  -0.01354  -0.80271
   D53       -2.83290  -0.00013  -0.00226  -0.00134  -0.00231  -2.83521
   D54       -0.72797   0.00572   0.00150   0.00473   0.00499  -0.72299
   D55       -2.82303  -0.00043  -0.01560   0.03400   0.01762  -2.80541
   D56        1.41643   0.00746   0.00555   0.02309   0.02885   1.44527
   D57        2.24842  -0.00364  -0.00052  -0.08381  -0.08649   2.16193
   D58        0.16581  -0.00453  -0.01298  -0.04859  -0.06187   0.10394
   D59       -1.84355   0.00056  -0.00458  -0.04532  -0.05152  -1.89507
   D60       -0.95067   0.00009  -0.00077   0.00092   0.00015  -0.95052
   D61       -3.01724  -0.00002   0.00038   0.00054   0.00093  -3.01631
   D62        1.11743   0.00007  -0.00037   0.00094   0.00057   1.11800
   D63       -3.08184  -0.00004  -0.00049  -0.00132  -0.00182  -3.08366
   D64        1.13478  -0.00016   0.00066  -0.00170  -0.00104   1.13374
   D65       -1.01374  -0.00007  -0.00010  -0.00130  -0.00140  -1.01514
   D66        1.13177   0.00000  -0.00057  -0.00015  -0.00073   1.13105
   D67       -0.93479  -0.00011   0.00057  -0.00053   0.00005  -0.93474
   D68       -3.08331  -0.00003  -0.00018  -0.00013  -0.00030  -3.08362
   D69       -3.09844  -0.00007   0.00163  -0.00236  -0.00074  -3.09918
   D70        1.06834  -0.00006   0.00210  -0.00442  -0.00232   1.06602
   D71       -1.03024  -0.00004   0.00081  -0.00339  -0.00258  -1.03282
   D72       -1.03690  -0.00002  -0.00090  -0.00097  -0.00186  -1.03876
   D73        3.12988  -0.00002  -0.00042  -0.00303  -0.00345   3.12643
   D74        1.03130   0.00000  -0.00171  -0.00200  -0.00371   1.02760
   D75        1.11189   0.00004   0.00003  -0.00260  -0.00257   1.10932
   D76       -1.00452   0.00005   0.00050  -0.00466  -0.00415  -1.00867
   D77       -3.10310   0.00007  -0.00079  -0.00363  -0.00441  -3.10751
   D78        1.41692   0.01225   0.00692  -0.00781  -0.00096   1.41596
   D79       -0.75196  -0.01267   0.00732  -0.03619  -0.02882  -0.78077
   D80       -2.77202  -0.00029   0.00055  -0.01524  -0.01467  -2.78669
   D81       -0.65428   0.01225   0.00735  -0.00990  -0.00262  -0.65690
   D82       -2.82316  -0.01267   0.00775  -0.03828  -0.03047  -2.85363
   D83        1.43996  -0.00029   0.00098  -0.01732  -0.01633   1.42363
   D84       -2.78548   0.01223   0.00895  -0.00652   0.00236  -2.78312
   D85        1.32882  -0.01268   0.00935  -0.03490  -0.02549   1.30333
   D86       -0.69124  -0.00030   0.00259  -0.01395  -0.01135  -0.70259
   D87       -3.09425  -0.00050  -0.00103   0.00446   0.00339  -3.09087
   D88       -0.00005   0.00069   0.00499  -0.00466   0.00037   0.00032
   D89       -2.69547  -0.00496  -0.04766   0.16059   0.11291  -2.58257
   D90       -0.70918   0.00711  -0.02063   0.11519   0.09424  -0.61494
   D91        1.36508  -0.00408  -0.02588   0.10186   0.07619   1.44127
   D92       -0.42553  -0.01768  -0.05675   0.17865   0.12198  -0.30355
   D93        1.56076  -0.00561  -0.02972   0.13326   0.10331   1.66407
   D94       -2.64816  -0.01681  -0.03497   0.11992   0.08526  -2.56290
   D95        1.47526  -0.00138  -0.04151   0.16454   0.12304   1.59830
   D96       -2.82163   0.01069  -0.01448   0.11914   0.10437  -2.71726
   D97       -0.74737  -0.00051  -0.01973   0.10581   0.08632  -0.66105
   D98       -0.51377  -0.00149  -0.01769  -0.00352  -0.02123  -0.53500
   D99        2.67455  -0.00142  -0.02342   0.00565  -0.01777   2.65678
   D100      -2.77458   0.00615  -0.01062  -0.02063  -0.03140  -2.80597
   D101       0.41374   0.00622  -0.01635  -0.01146  -0.02793   0.38581
   D102       1.56073  -0.00512  -0.01705  -0.01422  -0.03114   1.52959
   D103      -1.53413  -0.00505  -0.02278  -0.00505  -0.02768  -1.56181
         Item               Value     Threshold  Converged?
 Maximum Force            0.063725     0.000450     NO 
 RMS     Force            0.011556     0.000300     NO 
 Maximum Displacement     0.647498     0.001800     NO 
 RMS     Displacement     0.145167     0.001200     NO 
 Predicted change in Energy=-5.049898D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 21:30:52 2021, MaxMem=  4294967296 cpu:        73.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.978071   -0.418593    0.442381
      2          6           0       -4.167099   -0.953823   -0.381736
      3          6           0       -5.516095   -0.472584    0.140516
      4          1           0       -5.619417   -0.671098    1.203218
      5          1           0       -6.311155   -1.000197   -0.376441
      6          1           0       -5.656792    0.589031   -0.023210
      7          6           0       -4.010767   -0.684090   -1.875874
      8          1           0       -3.062722   -1.040515   -2.271324
      9          1           0       -4.090322    0.376903   -2.096079
     10          1           0       -4.795813   -1.193249   -2.424297
     11          6           0       -2.595392    1.020594    0.182917
     12          8           0       -1.449855    1.374927    0.009540
     13          7           0       -1.766107   -1.244857    0.274411
     14          1           0       -1.797181   -2.022100    0.915107
     15          1           0       -1.765447   -1.633998   -0.657846
     16         29           0       -0.050317   -0.198675    0.425636
     17          1           0        4.367517   -0.184513    1.011937
     18          1           0        3.732541    2.201161    1.218324
     19          1           0        4.143418    2.469566   -0.472936
     20          6           0        4.361037    1.862505    0.402615
     21          6           0        4.197993    0.376025    0.094962
     22          1           0        5.123796    0.540856   -1.850323
     23          6           0        5.245616   -0.037478   -0.937487
     24          1           0        5.193744   -1.087495   -1.189141
     25          8           0        3.306164   -2.267485   -0.540288
     26          6           0        2.770798    0.061079   -0.397895
     27          1           0        5.389258    2.055271    0.688814
     28          7           0        1.692435    0.818527    0.265816
     29          6           0        2.360597   -1.397337   -0.366919
     30          8           0        1.197620   -1.728286   -0.240123
     31          1           0        2.943953   -3.157943   -0.549662
     32          1           0        6.237566    0.164994   -0.547282
     33         17           0       -0.181511    0.044964    2.834332
     34          1           0       -4.128563   -2.029737   -0.227142
     35          1           0       -3.239405   -0.434151    1.497290
     36          8           0       -3.588385    1.860815    0.210664
     37          1           0       -3.272738    2.758349    0.075879
     38          1           0        2.707644    0.303205   -1.458815
     39          1           0        1.922757    0.965229    1.238650
     40          1           0        1.596406    1.729621   -0.157337
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542539   0.000000
     3  C    2.556483   1.524509   0.000000
     4  H    2.760316   2.168235   1.086011   0.000000
     5  H    3.481118   2.144564   1.085237   1.755600   0.000000
     6  H    2.899592   2.174426   1.083342   1.758820   1.754597
     7  C    2.551717   1.526318   2.525189   3.474009   2.764057
     8  H    2.785345   2.190367   3.486912   4.329620   3.760920
     9  H    2.883348   2.171566   2.785106   3.784416   3.128204
    10  H    3.481684   2.150503   2.759788   3.756306   2.554847
    11  C    1.511629   2.586004   3.280532   3.612141   4.266541
    12  O    2.395727   3.599942   4.468194   4.795449   5.424244
    13  N    1.476408   2.505991   3.831024   4.004982   4.597926
    14  H    2.046755   2.905087   4.102599   4.064199   4.805033
    15  H    2.039158   2.511336   4.006698   4.386779   4.598299
    16  Cu   2.936049   4.262627   5.480059   5.642933   6.362692
    17  H    7.371352   8.681810   9.926134  10.000610  10.799396
    18  H    7.245517   8.655543   9.687511   9.783110  10.661510
    19  H    7.739177   8.988470  10.116262  10.391641  11.015746
    20  C    7.685537   9.015320  10.152786  10.328096  11.076898
    21  C    7.228279   8.483543   9.751191   9.935102  10.609354
    22  H    8.474508   9.524261  10.871881  11.234304  11.632080
    23  C    8.347354   9.473529  10.824317  11.092027  11.610364
    24  H    8.359895   9.396550  10.809568  11.082474  11.533898
    25  O    6.623869   7.589499   9.028699   9.233324   9.701839
    26  C    5.829720   7.011754   8.321495   8.572944   9.143775
    27  H    8.728855  10.075945  11.207917  11.352913  12.139617
    28  N    4.834797   6.155866   7.324314   7.520698   8.232721
    29  C    5.487648   6.542762   7.947008   8.165377   8.680846
    30  O    4.429165   5.422182   6.840734   7.047899   7.545223
    31  H    6.599891   7.446704   8.902804   9.087811   9.504888
    32  H    9.286978  10.465954  11.791019  12.014631  12.603858
    33  Cl   3.709051   5.217813   5.998524   5.722246   6.998139
    34  H    2.089899   1.087646   2.117815   2.472747   2.417840
    35  H    1.086909   2.159031   2.650591   2.409789   3.642379
    36  O    2.371050   2.933945   3.027498   3.394236   3.992939
    37  H    3.211560   3.845714   3.933925   4.305683   4.854198
    38  H    6.038451   7.071231   8.413655   8.796343   9.176553
    39  H    5.154330   6.587469   7.655699   7.717721   8.617930
    40  H    5.089236   6.361542   7.451584   7.725456   8.368359
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786145   0.000000
     8  H    3.799821   1.087294   0.000000
     9  H    2.606840   1.086520   1.759474   0.000000
    10  H    3.111756   1.084578   1.746520   1.752376   0.000000
    11  C    3.098533   3.024542   3.238807   2.800532   4.067004
    12  O    4.279839   3.788483   3.692972   3.521612   4.869756
    13  N    4.311514   3.158589   2.864216   3.694767   4.057685
    14  H    4.753425   3.805235   3.566293   4.481178   4.564035
    15  H    4.526278   2.725322   2.153707   3.393712   3.535213
    16  Cu   5.679305   4.606271   4.129997   4.797080   5.624147
    17  H   10.107258   8.876072   8.168291   9.028288   9.838286
    18  H    9.607287   8.823693   8.298296   8.689671   9.875401
    19  H    9.989133   8.854632   8.214823   8.649179   9.855652
    20  C   10.107421   9.042331   8.407715   8.937334  10.058676
    21  C    9.857796   8.508336   7.766845   8.573029   9.470894
    22  H   10.934430   9.216365   8.348476   9.218853  10.086388
    23  C   10.958601   9.326269   8.474296   9.416676  10.216492
    24  H   11.041027   9.238905   8.327218   9.442504  10.066183
    25  O    9.421339   7.604499   6.713021   8.007576   8.387223
    26  C    8.452420   6.980639   6.225207   7.075206   7.933048
    27  H   11.165665  10.121373   9.475351  10.021726  11.134631
    28  N    7.358488   6.274648   5.701284   6.262097   7.306252
    29  C    8.266942   6.586345   5.759034   6.910302   7.449071
    30  O    7.238783   5.558176   4.769625   5.986545   6.401416
    31  H    9.396265   7.499794   6.597558   8.022940   8.202333
    32  H   11.913447  10.368916   9.535247  10.445523  11.274017
    33  Cl   6.200021   6.113981   5.962161   6.300630   7.104797
    34  H    3.038918   2.131422   2.508636   3.047344   2.443855
    35  H    3.033577   3.469252   3.821171   3.780764   4.286897
    36  O    2.439353   3.317920   3.854128   2.788369   4.210488
    37  H    3.224822   4.025471   4.470441   3.325226   4.917902
    38  H    8.491552   6.803362   5.980207   6.828168   7.711900
    39  H    7.693073   6.901247   6.418561   6.900990   7.950811
    40  H    7.343556   6.341905   5.818081   6.158526   7.385306
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.211555   0.000000
    13  N    2.414198   2.652063   0.000000
    14  H    3.229741   3.532772   1.007752   0.000000
    15  H    2.905606   3.098166   1.010215   1.620436   0.000000
    16  Cu   2.832478   2.146641   2.015267   2.572157   2.485106
    17  H    7.114889   6.105610   6.268143   6.433474   6.519388
    18  H    6.519858   5.385263   6.557526   6.964603   6.961058
    19  H    6.923960   5.719766   7.019826   7.575779   7.196395
    20  C    7.010633   5.844545   6.871246   7.299071   7.133296
    21  C    6.824462   5.736140   6.183038   6.508898   6.337944
    22  H    7.996879   6.882417   7.427923   7.881388   7.322135
    23  C    7.991009   6.908045   7.217391   7.547968   7.195977
    24  H    8.185183   7.185943   7.113809   7.360325   7.000806
    25  O    6.794324   6.015746   5.238076   5.312486   5.112373
    26  C    5.482153   4.439157   4.768750   5.189416   4.849575
    27  H    8.067287   6.906356   7.890616   8.265655   8.161740
    28  N    4.293386   3.201445   4.027300   4.546225   4.338776
    29  C    5.541708   4.727231   4.179024   4.395570   4.143052
    30  O    4.703429   4.086733   3.046659   3.223308   2.993852
    31  H    6.977190   6.337600   5.150113   5.090583   4.951016
    32  H    8.904290   7.801950   8.168332   8.454532   8.203463
    33  Cl   3.716002   3.370007   3.275329   3.250625   4.186057
    34  H    3.438499   4.338574   2.539447   2.596177   2.434427
    35  H    2.063640   2.947652   2.079251   2.222730   2.873464
    36  O    1.301068   2.202237   3.601383   4.333784   4.036227
    37  H    1.868168   2.289358   4.281940   5.072895   4.701382
    38  H    5.597510   4.537561   5.041331   5.597856   4.939924
    39  H    4.640183   3.612904   4.407035   4.781919   4.894438
    40  H    4.264934   3.071378   4.510036   5.171265   4.781892
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.456591   0.000000
    18  H    4.549460   2.477344   0.000000
    19  H    5.051174   3.049459   1.761029   0.000000
    20  C    4.869193   2.135790   1.084010   1.087414   0.000000
    21  C    4.299741   1.088019   2.193105   2.169885   1.526714
    22  H    5.700732   3.048057   3.756169   2.564812   2.721082
    23  C    5.470923   2.143113   3.456649   2.777754   2.487627
    24  H    5.558569   2.518486   4.329695   3.777408   3.453923
    25  O    4.059427   2.806180   4.821132   4.810944   4.365620
    26  C    2.950316   2.144167   2.849046   2.773179   2.532747
    27  H    5.893939   2.482941   1.745387   1.753118   1.084577
    28  N    2.024211   2.952769   2.642155   3.046145   2.868804
    29  C    2.806678   2.720278   4.164663   4.259416   3.901347
    30  O    2.083337   3.741541   4.898311   5.133603   4.828467
    31  H    4.321357   3.647795   5.698039   5.754429   5.302816
    32  H    6.373092   2.459756   3.679468   3.114809   2.702815
    33  Cl   2.424539   4.905858   4.751892   5.960011   5.463648
    34  H    4.517853   8.782001   9.043607   9.419650   9.360526
    35  H    3.372561   7.626476   7.458601   8.174315   8.014964
    36  O    4.099467   8.253591   7.397782   7.785798   7.951739
    37  H    4.387519   8.240761   7.119661   7.442040   7.693101
    38  H    3.377779   3.016233   3.437983   2.779662   2.937694
    39  H    2.430779   2.711118   2.191635   3.181807   2.729335
    40  H    2.601900   3.565132   2.584157   2.671028   2.823896
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160651   0.000000
    23  C    1.527890   1.087465   0.000000
    24  H    2.186854   1.758858   1.080998   0.000000
    25  O    2.861302   3.592598   2.981976   2.318696   0.000000
    26  C    1.542396   2.806481   2.534877   2.795704   2.393555
    27  H    2.142811   2.968357   2.654258   3.666322   4.953402
    28  N    2.550063   4.040964   3.847828   4.243700   3.574548
    29  C    2.595028   3.686781   3.240078   2.966273   1.296654
    30  O    3.680033   4.812131   4.442007   4.156953   2.196996
    31  H    3.804877   4.486039   3.896841   3.123659   0.961353
    32  H    2.148689   1.754900   1.084997   1.752220   3.809216
    33  Cl   5.176274   7.094941   6.609624   6.809124   5.375812
    34  H    8.673118   9.739036   9.609835   9.419059   7.445115
    35  H    7.611688   9.060921   8.836350   8.874783   7.096288
    36  O    7.927526   9.049423   9.108312   9.368979   8.071034
    37  H    7.841407   8.895466   9.022523   9.384674   8.301844
    38  H    2.154220   2.459176   2.613264   2.861374   2.794703
    39  H    2.613788   4.468614   4.096632   4.561492   3.940670
    40  H    2.943490   4.089236   4.128923   4.684187   4.364262
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.466132   0.000000
    28  N    1.475502   3.921092   0.000000
    29  C    1.515323   4.712522   2.399343   0.000000
    30  O    2.387804   5.722591   2.643307   1.215779   0.000000
    31  H    3.227247   5.889901   4.247778   1.863715   2.278028
    32  H    3.471541   2.412614   4.663309   4.183814   5.392579
    33  Cl   4.377634   6.299052   3.272208   4.334808   3.807715
    34  H    7.211231  10.397845   6.499202   6.521400   5.334723
    35  H    6.321354   9.016910   5.235339   5.980219   4.937670
    36  O    6.636912   8.992470   5.382979   6.807315   5.999225
    37  H    6.635062   8.712071   5.334035   7.014290   6.341439
    38  H    1.090030   3.856566   2.066533   2.050493   2.809330
    39  H    2.053032   3.675206   1.010434   2.889858   3.157154
    40  H    2.054531   3.899711   1.009144   3.225799   3.481810
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.678654   0.000000
    33  Cl   5.610576   7.256326   0.000000
    34  H    7.169195  10.600753   5.408902   0.000000
    35  H    7.059956   9.713507   3.371638   2.512004   0.000000
    36  O    8.272694   9.999980   4.667733   3.952197   2.654066
    37  H    8.604712   9.877231   4.952495   4.873400   3.494794
    38  H    3.586355   3.648334   5.181218   7.327575   6.682039
    39  H    4.608845   4.737880   2.796611   6.909185   5.354724
    40  H    5.085085   4.913296   3.866412   6.849300   5.550204
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960920   0.000000
    38  H    6.697260   6.644395   0.000000
    39  H    5.677280   5.617872   2.886286   0.000000
    40  H    5.199489   4.982091   2.227860   1.624679   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 7.63D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.914467   -0.112488    0.341672
      2          6           0       -4.099278   -1.039257   -0.000015
      3          6           0       -5.450007   -0.340705    0.108090
      4          1           0       -5.563827    0.147383    1.071539
      5          1           0       -6.243530   -1.074467    0.009833
      6          1           0       -5.583103    0.402782   -0.668532
      7          6           0       -3.928242   -1.732934   -1.348794
      8          1           0       -2.978835   -2.255604   -1.436265
      9          1           0       -3.999705   -1.024217   -2.169245
     10          1           0       -4.711369   -2.471154   -1.483146
     11          6           0       -2.521185    0.873060   -0.734918
     12          8           0       -1.372133    1.049948   -1.075880
     13          7           0       -1.705881   -0.869846    0.723132
     14          1           0       -1.747096   -1.097765    1.703906
     15          1           0       -1.699271   -1.745427    0.219299
     16         29           0        0.014546    0.054169    0.225509
     17          1           0        4.427056    0.425012    0.728928
     18          1           0        3.804126    2.444565   -0.563588
     19          1           0        4.231420    1.630230   -2.065420
     20          6           0        4.437803    1.680371   -0.998948
     21          6           0        4.268861    0.312786   -0.341663
     22          1           0        5.212689   -0.737793   -1.976866
     23          6           0        5.323116   -0.642250   -0.899250
     24          1           0        5.267376   -1.629101   -0.461558
     25          8           0        3.367351   -2.173292    0.750923
     26          6           0        2.844257   -0.237909   -0.556659
     27          1           0        5.464566    2.008151   -0.878007
     28          7           0        1.764503    0.766164   -0.501224
     29          6           0        2.425354   -1.377604    0.349883
     30          8           0        1.259408   -1.564242    0.639460
     31          1           0        3.000083   -2.886424    1.280788
     32          1           0        6.312750   -0.243583   -0.701996
     33         17           0       -0.136428    1.711350    1.988843
     34          1           0       -4.068341   -1.799726    0.776969
     35          1           0       -3.185161    0.516041    1.186093
     36          8           0       -3.509497    1.556450   -1.233911
     37          1           0       -3.187480    2.187559   -1.883044
     38          1           0        2.791848   -0.690403   -1.546946
     39          1           0        1.987100    1.474042    0.184586
     40          1           0        1.677484    1.232490   -1.391920
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6528609      0.1629421      0.1546204
 Leave Link  202 at Fri Jul 23 21:30:52 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2133.9655088886 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2780
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.41D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     189
 GePol: Fraction of low-weight points (<1% of avg)   =       6.80%
 GePol: Cavity surface area                          =    373.519 Ang**2
 GePol: Cavity volume                                =    401.586 Ang**3
 Leave Link  301 at Fri Jul 23 21:30:52 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.15D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   584   584   584   584   584 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Jul 23 21:30:54 2021, MaxMem=  4294967296 cpu:        32.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 21:30:55 2021, MaxMem=  4294967296 cpu:         4.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999710    0.022763   -0.005553   -0.005524 Ang=   2.76 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75264651795    
 Leave Link  401 at Fri Jul 23 21:31:00 2021, MaxMem=  4294967296 cpu:        84.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23185200.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.44D-15 for   2751.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.57D-15 for   2305    802.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.44D-15 for   2771.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.41D-11 for   2024   1789.
 E= -2905.03495063727    
 DIIS: error= 3.41D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.03495063727     IErMin= 1 ErrMin= 3.41D-03
 ErrMax= 3.41D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-01 BMatP= 1.94D-01
 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.41D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.455 Goal=   None    Shift=    0.000
 Gap=     0.455 Goal=   None    Shift=    0.000
 GapD=    0.455 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.74D-03 MaxDP=7.52D-01              OVMax= 4.60D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.54D-03    CP:  9.41D-01
 E= -2905.09477111250     Delta-E=       -0.059820475224 Rises=F Damp=F
 DIIS: error= 1.70D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09477111250     IErMin= 2 ErrMin= 1.70D-03
 ErrMax= 1.70D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-02 BMatP= 1.94D-01
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02
 Coeff-Com:  0.409D-01 0.959D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.402D-01 0.960D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.28D-04 MaxDP=6.78D-02 DE=-5.98D-02 OVMax= 1.88D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.23D-04    CP:  9.28D-01  1.04D+00
 E= -2905.09534329346     Delta-E=       -0.000572180965 Rises=F Damp=F
 DIIS: error= 3.16D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09534329346     IErMin= 2 ErrMin= 1.70D-03
 ErrMax= 3.16D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-02 BMatP= 1.76D-02
 IDIUse=3 WtCom= 1.51D-01 WtEn= 8.49D-01
 Coeff-Com: -0.606D-01 0.597D+00 0.463D+00
 Coeff-En:   0.000D+00 0.447D+00 0.553D+00
 Coeff:     -0.915D-02 0.470D+00 0.539D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=3.55D-04 MaxDP=6.14D-02 DE=-5.72D-04 OVMax= 1.46D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.11D-04    CP:  9.37D-01  1.06D+00  6.51D-01
 E= -2905.09853445787     Delta-E=       -0.003191164405 Rises=F Damp=F
 DIIS: error= 1.51D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09853445787     IErMin= 4 ErrMin= 1.51D-03
 ErrMax= 1.51D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-03 BMatP= 1.76D-02
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02
 Coeff-Com: -0.210D-01 0.917D-01 0.292D+00 0.637D+00
 Coeff-En:   0.000D+00 0.000D+00 0.206D-01 0.979D+00
 Coeff:     -0.207D-01 0.903D-01 0.288D+00 0.642D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.20D-04 MaxDP=1.80D-02 DE=-3.19D-03 OVMax= 4.93D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.56D-05    CP:  9.34D-01  1.06D+00  7.96D-01  8.39D-01
 E= -2905.09904070604     Delta-E=       -0.000506248179 Rises=F Damp=F
 DIIS: error= 4.26D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09904070604     IErMin= 5 ErrMin= 4.26D-04
 ErrMax= 4.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-04 BMatP= 3.80D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.26D-03
 Coeff-Com: -0.514D-03-0.621D-01 0.782D-01 0.386D+00 0.599D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.512D-03-0.618D-01 0.779D-01 0.384D+00 0.601D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=3.92D-05 MaxDP=5.60D-03 DE=-5.06D-04 OVMax= 5.53D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.09D-05    CP:  9.35D-01  1.07D+00  8.10D-01  9.29D-01  9.72D-01
 E= -2905.09920748634     Delta-E=       -0.000166780298 Rises=F Damp=F
 DIIS: error= 3.75D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09920748634     IErMin= 6 ErrMin= 3.75D-04
 ErrMax= 3.75D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 3.21D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.75D-03
 Coeff-Com:  0.345D-02-0.254D-01-0.387D-01-0.500D-01 0.110D+00 0.100D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.344D-02-0.253D-01-0.386D-01-0.499D-01 0.110D+00 0.100D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=3.27D-05 MaxDP=4.04D-03 DE=-1.67D-04 OVMax= 6.56D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.36D-05    CP:  9.35D-01  1.06D+00  8.21D-01  9.96D-01  1.05D+00
                    CP:  1.46D+00
 E= -2905.09939557779     Delta-E=       -0.000188091446 Rises=F Damp=F
 DIIS: error= 3.40D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09939557779     IErMin= 7 ErrMin= 3.40D-04
 ErrMax= 3.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-05 BMatP= 1.09D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.40D-03
 Coeff-Com:  0.103D-03 0.720D-01-0.819D-01-0.431D+00-0.586D+00 0.303D-03
 Coeff-Com:  0.203D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.102D-03 0.718D-01-0.817D-01-0.429D+00-0.584D+00 0.302D-03
 Coeff:      0.202D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=7.13D-05 MaxDP=6.24D-03 DE=-1.88D-04 OVMax= 1.69D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.06D-05    CP:  9.35D-01  1.06D+00  8.41D-01  1.09D+00  1.33D+00
                    CP:  2.80D+00  2.90D+00
 E= -2905.09979719832     Delta-E=       -0.000401620534 Rises=F Damp=F
 DIIS: error= 2.53D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09979719832     IErMin= 8 ErrMin= 2.53D-04
 ErrMax= 2.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-05 BMatP= 8.65D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03
 Coeff-Com: -0.457D-02 0.706D-01 0.135D-01-0.140D+00-0.358D+00-0.132D+01
 Coeff-Com:  0.109D+01 0.165D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.456D-02 0.704D-01 0.135D-01-0.140D+00-0.357D+00-0.131D+01
 Coeff:      0.108D+01 0.165D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.01D-04 MaxDP=1.29D-02 DE=-4.02D-04 OVMax= 2.69D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.47D-05    CP:  9.35D-01  1.06D+00  8.53D-01  1.15D+00  1.78D+00
                    CP:  3.00D+00  3.00D+00  2.40D+00
 E= -2905.10015614807     Delta-E=       -0.000358949748 Rises=F Damp=F
 DIIS: error= 1.17D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10015614807     IErMin= 9 ErrMin= 1.17D-04
 ErrMax= 1.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 5.24D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03
 Coeff-Com: -0.174D-02 0.213D-02 0.315D-01 0.955D-01 0.759D-01-0.462D+00
 Coeff-Com: -0.213D+00 0.524D+00 0.947D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.174D-02 0.213D-02 0.314D-01 0.954D-01 0.758D-01-0.461D+00
 Coeff:     -0.212D+00 0.524D+00 0.947D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.35D-05 MaxDP=3.65D-03 DE=-3.59D-04 OVMax= 8.80D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.20D-05    CP:  9.35D-01  1.06D+00  8.59D-01  1.18D+00  1.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.32D+00
 E= -2905.10021365770     Delta-E=       -0.000057509626 Rises=F Damp=F
 DIIS: error= 7.87D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10021365770     IErMin=10 ErrMin= 7.87D-05
 ErrMax= 7.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-06 BMatP= 1.84D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-02-0.209D-01-0.100D-02 0.325D-01 0.178D+00 0.277D+00
 Coeff-Com: -0.303D+00-0.550D+00-0.962D-01 0.148D+01
 Coeff:      0.116D-02-0.209D-01-0.100D-02 0.325D-01 0.178D+00 0.277D+00
 Coeff:     -0.303D+00-0.550D+00-0.962D-01 0.148D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.61D-05 MaxDP=5.51D-03 DE=-5.75D-05 OVMax= 8.89D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.52D-05    CP:  9.35D-01  1.06D+00  8.71D-01  1.16D+00  2.04D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.59D+00  1.90D+00
 E= -2905.10024410772     Delta-E=       -0.000030450027 Rises=F Damp=F
 DIIS: error= 4.28D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10024410772     IErMin=11 ErrMin= 4.28D-05
 ErrMax= 4.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-06 BMatP= 8.31D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.341D-03-0.877D-03-0.605D-02-0.295D-01 0.284D-01 0.679D-01
 Coeff-Com:  0.480D-02-0.177D+00-0.266D+00 0.547D+00 0.831D+00
 Coeff:      0.341D-03-0.877D-03-0.605D-02-0.295D-01 0.284D-01 0.679D-01
 Coeff:      0.480D-02-0.177D+00-0.266D+00 0.547D+00 0.831D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.71D-05 MaxDP=2.06D-03 DE=-3.05D-05 OVMax= 3.90D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.30D-06    CP:  9.34D-01  1.06D+00  8.79D-01  1.15D+00  2.17D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.71D+00  2.23D+00
                    CP:  1.23D+00
 E= -2905.10024948926     Delta-E=       -0.000005381533 Rises=F Damp=F
 DIIS: error= 2.63D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10024948926     IErMin=12 ErrMin= 2.63D-05
 ErrMax= 2.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-07 BMatP= 2.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-03 0.430D-02-0.209D-02-0.159D-01-0.365D-01-0.148D-01
 Coeff-Com:  0.626D-01 0.531D-01-0.827D-01-0.135D+00 0.236D+00 0.931D+00
 Coeff:     -0.123D-03 0.430D-02-0.209D-02-0.159D-01-0.365D-01-0.148D-01
 Coeff:      0.626D-01 0.531D-01-0.827D-01-0.135D+00 0.236D+00 0.931D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.62D-06 MaxDP=4.09D-04 DE=-5.38D-06 OVMax= 1.14D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.63D-06    CP:  9.34D-01  1.06D+00  8.80D-01  1.15D+00  2.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.75D+00  2.33D+00
                    CP:  1.28D+00  1.15D+00
 E= -2905.10025073533     Delta-E=       -0.000001246070 Rises=F Damp=F
 DIIS: error= 2.54D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10025073533     IErMin=13 ErrMin= 2.54D-05
 ErrMax= 2.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-07 BMatP= 7.47D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.903D-04 0.160D-02 0.145D-03-0.777D-04-0.188D-01-0.723D-02
 Coeff-Com:  0.249D-01 0.466D-01 0.254D-01-0.199D+00-0.135D+00 0.394D+00
 Coeff-Com:  0.868D+00
 Coeff:     -0.903D-04 0.160D-02 0.145D-03-0.777D-04-0.188D-01-0.723D-02
 Coeff:      0.249D-01 0.466D-01 0.254D-01-0.199D+00-0.135D+00 0.394D+00
 Coeff:      0.868D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.60D-06 MaxDP=3.33D-04 DE=-1.25D-06 OVMax= 7.22D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.25D-06    CP:  9.34D-01  1.06D+00  8.81D-01  1.15D+00  2.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.76D+00  2.38D+00
                    CP:  1.33D+00  1.32D+00  1.49D+00
 E= -2905.10025151690     Delta-E=       -0.000000781574 Rises=F Damp=F
 DIIS: error= 2.27D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10025151690     IErMin=14 ErrMin= 2.27D-05
 ErrMax= 2.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-07 BMatP= 4.46D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-03-0.515D-02 0.305D-02 0.194D-01 0.537D-01 0.162D-01
 Coeff-Com: -0.859D-01-0.659D-01 0.130D+00 0.109D+00-0.324D+00-0.856D+00
 Coeff-Com:  0.187D+00 0.182D+01
 Coeff:      0.113D-03-0.515D-02 0.305D-02 0.194D-01 0.537D-01 0.162D-01
 Coeff:     -0.859D-01-0.659D-01 0.130D+00 0.109D+00-0.324D+00-0.856D+00
 Coeff:      0.187D+00 0.182D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=4.73D-06 MaxDP=7.07D-04 DE=-7.82D-07 OVMax= 1.59D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.66D-06    CP:  9.34D-01  1.06D+00  8.81D-01  1.15D+00  2.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.77D+00  2.41D+00
                    CP:  1.40D+00  1.70D+00  2.38D+00  2.45D+00
 E= -2905.10025280652     Delta-E=       -0.000001289616 Rises=F Damp=F
 DIIS: error= 1.63D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10025280652     IErMin=15 ErrMin= 1.63D-05
 ErrMax= 1.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 3.27D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.159D-03-0.409D-02 0.989D-03 0.111D-01 0.335D-01 0.295D-01
 Coeff-Com: -0.825D-01-0.745D-01 0.250D-01 0.272D+00 0.735D-01-0.491D+00
 Coeff-Com: -0.786D+00 0.597D-01 0.193D+01
 Coeff:      0.159D-03-0.409D-02 0.989D-03 0.111D-01 0.335D-01 0.295D-01
 Coeff:     -0.825D-01-0.745D-01 0.250D-01 0.272D+00 0.735D-01-0.491D+00
 Coeff:     -0.786D+00 0.597D-01 0.193D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=5.76D-06 MaxDP=5.78D-04 DE=-1.29D-06 OVMax= 2.09D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.88D-06    CP:  9.34D-01  1.06D+00  8.79D-01  1.15D+00  2.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.79D+00  2.37D+00
                    CP:  1.39D+00  2.04D+00  3.00D+00  3.00D+00  2.25D+00
 E= -2905.10025376142     Delta-E=       -0.000000954898 Rises=F Damp=F
 DIIS: error= 8.27D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10025376142     IErMin=16 ErrMin= 8.27D-06
 ErrMax= 8.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-08 BMatP= 1.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.587D-04 0.112D-03-0.145D-02-0.322D-02-0.115D-01 0.219D-01
 Coeff-Com:  0.558D-02-0.200D-01-0.599D-01 0.811D-01 0.148D+00 0.785D-01
 Coeff-Com: -0.372D+00-0.526D+00 0.708D+00 0.951D+00
 Coeff:      0.587D-04 0.112D-03-0.145D-02-0.322D-02-0.115D-01 0.219D-01
 Coeff:      0.558D-02-0.200D-01-0.599D-01 0.811D-01 0.148D+00 0.785D-01
 Coeff:     -0.372D+00-0.526D+00 0.708D+00 0.951D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.40D-06 MaxDP=4.22D-04 DE=-9.55D-07 OVMax= 8.31D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.03D-06    CP:  9.35D-01  1.06D+00  8.78D-01  1.15D+00  2.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.80D+00  2.37D+00
                    CP:  1.41D+00  2.04D+00  3.00D+00  3.00D+00  2.71D+00
                    CP:  1.49D+00
 E= -2905.10025391320     Delta-E=       -0.000000151783 Rises=F Damp=F
 DIIS: error= 3.17D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10025391320     IErMin=17 ErrMin= 3.17D-06
 ErrMax= 3.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-09 BMatP= 8.29D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.489D-04 0.172D-02-0.843D-03-0.597D-02-0.154D-01-0.985D-02
 Coeff-Com:  0.352D-01 0.214D-01-0.370D-01-0.474D-01 0.514D-01 0.155D+00
 Coeff-Com:  0.386D-01-0.178D+00-0.269D+00 0.233D+00 0.103D+01
 Coeff:     -0.489D-04 0.172D-02-0.843D-03-0.597D-02-0.154D-01-0.985D-02
 Coeff:      0.352D-01 0.214D-01-0.370D-01-0.474D-01 0.514D-01 0.155D+00
 Coeff:      0.386D-01-0.178D+00-0.269D+00 0.233D+00 0.103D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=1.32D-04 DE=-1.52D-07 OVMax= 3.85D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.66D-07    CP:  9.35D-01  1.06D+00  8.78D-01  1.16D+00  2.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.80D+00  2.38D+00
                    CP:  1.41D+00  2.02D+00  3.00D+00  3.00D+00  2.97D+00
                    CP:  1.69D+00  1.52D+00
 E= -2905.10025393755     Delta-E=       -0.000000024347 Rises=F Damp=F
 DIIS: error= 1.20D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10025393755     IErMin=18 ErrMin= 1.20D-06
 ErrMax= 1.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 9.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.164D-04 0.246D-03 0.849D-04-0.487D-03-0.174D-03-0.522D-02
 Coeff-Com:  0.433D-02 0.525D-02 0.239D-02-0.147D-01-0.904D-02 0.753D-02
 Coeff-Com:  0.441D-01 0.453D-01-0.122D+00-0.954D-01 0.153D+00 0.984D+00
 Coeff:     -0.164D-04 0.246D-03 0.849D-04-0.487D-03-0.174D-03-0.522D-02
 Coeff:      0.433D-02 0.525D-02 0.239D-02-0.147D-01-0.904D-02 0.753D-02
 Coeff:      0.441D-01 0.453D-01-0.122D+00-0.954D-01 0.153D+00 0.984D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.06D-07 MaxDP=5.07D-05 DE=-2.43D-08 OVMax= 6.51D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.80D-07    CP:  9.35D-01  1.06D+00  8.78D-01  1.16D+00  2.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.80D+00  2.38D+00
                    CP:  1.41D+00  2.01D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.74D+00  1.57D+00  1.18D+00
 E= -2905.10025393922     Delta-E=       -0.000000001671 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10025393922     IErMin=19 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-10 BMatP= 1.30D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.538D-05-0.220D-03 0.124D-03 0.821D-03 0.204D-02 0.113D-02
 Coeff-Com: -0.478D-02-0.245D-02 0.556D-02 0.503D-02-0.817D-02-0.199D-01
 Coeff-Com:  0.388D-03 0.283D-01 0.256D-01-0.463D-01-0.145D+00 0.146D+00
 Coeff-Com:  0.101D+01
 Coeff:      0.538D-05-0.220D-03 0.124D-03 0.821D-03 0.204D-02 0.113D-02
 Coeff:     -0.478D-02-0.245D-02 0.556D-02 0.503D-02-0.817D-02-0.199D-01
 Coeff:      0.388D-03 0.283D-01 0.256D-01-0.463D-01-0.145D+00 0.146D+00
 Coeff:      0.101D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.18D-07 MaxDP=2.03D-05 DE=-1.67D-09 OVMax= 1.59D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.77D-08    CP:  9.35D-01  1.06D+00  8.77D-01  1.16D+00  2.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.80D+00  2.38D+00
                    CP:  1.41D+00  2.01D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.75D+00  1.59D+00  1.29D+00  1.12D+00
 E= -2905.10025393996     Delta-E=       -0.000000000739 Rises=F Damp=F
 DIIS: error= 9.52D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10025393996     IErMin=20 ErrMin= 9.52D-07
 ErrMax= 9.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-10 BMatP= 4.33D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.514D-05-0.765D-04-0.270D-04 0.131D-03 0.796D-04 0.176D-02
 Coeff-Com: -0.146D-02-0.177D-02-0.964D-03 0.515D-02 0.359D-02-0.239D-02
 Coeff-Com: -0.156D-01-0.160D-01 0.441D-01 0.245D-01-0.560D-01-0.280D+00
 Coeff-Com:  0.816D-01 0.121D+01
 Coeff:      0.514D-05-0.765D-04-0.270D-04 0.131D-03 0.796D-04 0.176D-02
 Coeff:     -0.146D-02-0.177D-02-0.964D-03 0.515D-02 0.359D-02-0.239D-02
 Coeff:     -0.156D-01-0.160D-01 0.441D-01 0.245D-01-0.560D-01-0.280D+00
 Coeff:      0.816D-01 0.121D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=6.94D-08 MaxDP=9.33D-06 DE=-7.39D-10 OVMax= 1.69D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10025394030     Delta-E=       -0.000000000346 Rises=F Damp=F
 DIIS: error= 8.33D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10025394030     IErMin=20 ErrMin= 8.33D-07
 ErrMax= 8.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 2.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-03-0.939D-04-0.557D-03-0.106D-02-0.495D-03 0.292D-02
 Coeff-Com:  0.978D-03-0.377D-02-0.237D-02 0.569D-02 0.115D-01-0.822D-03
 Coeff-Com: -0.160D-01-0.174D-01 0.258D-01 0.954D-01-0.523D-01-0.642D+00
 Coeff-Com: -0.223D+00 0.182D+01
 Coeff:      0.118D-03-0.939D-04-0.557D-03-0.106D-02-0.495D-03 0.292D-02
 Coeff:      0.978D-03-0.377D-02-0.237D-02 0.569D-02 0.115D-01-0.822D-03
 Coeff:     -0.160D-01-0.174D-01 0.258D-01 0.954D-01-0.523D-01-0.642D+00
 Coeff:     -0.223D+00 0.182D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=9.36D-08 MaxDP=9.83D-06 DE=-3.46D-10 OVMax= 2.58D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.36D-08    CP:  1.00D+00
 E= -2905.10025394083     Delta-E=       -0.000000000532 Rises=F Damp=F
 DIIS: error= 6.20D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10025394083     IErMin=20 ErrMin= 6.20D-07
 ErrMax= 6.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-11 BMatP= 1.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-04 0.292D-04 0.202D-03-0.434D-03 0.290D-04 0.261D-03
 Coeff-Com:  0.785D-03-0.147D-02-0.175D-02 0.133D-03 0.718D-02 0.659D-02
 Coeff-Com: -0.180D-01-0.107D-01 0.133D-01 0.141D+00 0.376D-01-0.623D+00
 Coeff-Com: -0.243D+00 0.169D+01
 Coeff:      0.116D-04 0.292D-04 0.202D-03-0.434D-03 0.290D-04 0.261D-03
 Coeff:      0.785D-03-0.147D-02-0.175D-02 0.133D-03 0.718D-02 0.659D-02
 Coeff:     -0.180D-01-0.107D-01 0.133D-01 0.141D+00 0.376D-01-0.623D+00
 Coeff:     -0.243D+00 0.169D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=8.12D-08 MaxDP=1.24D-05 DE=-5.32D-10 OVMax= 2.41D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.15D-08    CP:  1.00D+00  1.72D+00
 E= -2905.10025394117     Delta-E=       -0.000000000340 Rises=F Damp=F
 DIIS: error= 3.85D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10025394117     IErMin=20 ErrMin= 3.85D-07
 ErrMax= 3.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-11 BMatP= 7.49D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-04 0.222D-04 0.133D-04-0.229D-03 0.832D-04 0.949D-03
 Coeff-Com: -0.754D-03-0.191D-02-0.277D-03 0.535D-02 0.409D-02-0.642D-02
 Coeff-Com: -0.113D-01-0.216D-01 0.790D-01 0.290D+00-0.161D+00-0.102D+01
 Coeff-Com:  0.710D+00 0.113D+01
 Coeff:      0.207D-04 0.222D-04 0.133D-04-0.229D-03 0.832D-04 0.949D-03
 Coeff:     -0.754D-03-0.191D-02-0.277D-03 0.535D-02 0.409D-02-0.642D-02
 Coeff:     -0.113D-01-0.216D-01 0.790D-01 0.290D+00-0.161D+00-0.102D+01
 Coeff:      0.710D+00 0.113D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=6.06D-08 MaxDP=1.06D-05 DE=-3.40D-10 OVMax= 1.88D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.06D-08    CP:  1.00D+00  2.22D+00  1.74D+00
 E= -2905.10025394140     Delta-E=       -0.000000000223 Rises=F Damp=F
 DIIS: error= 1.95D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10025394140     IErMin=20 ErrMin= 1.95D-07
 ErrMax= 1.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 3.91D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.402D-04 0.241D-03-0.113D-03-0.252D-03-0.324D-03 0.109D-02
 Coeff-Com:  0.776D-03-0.126D-02-0.429D-02-0.192D-02 0.114D-01 0.241D-02
 Coeff-Com: -0.102D-01-0.687D-01 0.152D-01 0.337D+00-0.907D-02-0.849D+00
 Coeff-Com:  0.163D+00 0.141D+01
 Coeff:     -0.402D-04 0.241D-03-0.113D-03-0.252D-03-0.324D-03 0.109D-02
 Coeff:      0.776D-03-0.126D-02-0.429D-02-0.192D-02 0.114D-01 0.241D-02
 Coeff:     -0.102D-01-0.687D-01 0.152D-01 0.337D+00-0.907D-02-0.849D+00
 Coeff:      0.163D+00 0.141D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=4.43D-08 MaxDP=7.56D-06 DE=-2.23D-10 OVMax= 1.28D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.05D-08    CP:  1.00D+00  2.52D+00  2.24D+00  1.86D+00
 E= -2905.10025394141     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 6.14D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10025394141     IErMin=20 ErrMin= 6.14D-08
 ErrMax= 6.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-12 BMatP= 1.32D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.672D-04-0.126D-04-0.862D-04-0.274D-03 0.460D-03 0.610D-03
 Coeff-Com: -0.358D-03-0.249D-02-0.151D-02 0.490D-02 0.352D-02 0.210D-02
 Coeff-Com: -0.367D-01-0.622D-01 0.127D+00 0.230D+00-0.386D+00-0.234D+00
 Coeff-Com:  0.378D+00 0.977D+00
 Coeff:      0.672D-04-0.126D-04-0.862D-04-0.274D-03 0.460D-03 0.610D-03
 Coeff:     -0.358D-03-0.249D-02-0.151D-02 0.490D-02 0.352D-02 0.210D-02
 Coeff:     -0.367D-01-0.622D-01 0.127D+00 0.230D+00-0.386D+00-0.234D+00
 Coeff:      0.378D+00 0.977D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.69D-08 MaxDP=4.07D-06 DE=-1.00D-11 OVMax= 3.78D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  7.37D-09    CP:  1.00D+00  2.59D+00  2.40D+00  2.19D+00  1.39D+00
 E= -2905.10025394145     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 2.03D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10025394145     IErMin=20 ErrMin= 2.03D-08
 ErrMax= 2.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-13 BMatP= 2.95D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-04-0.451D-05-0.902D-04 0.390D-05 0.221D-03 0.379D-03
 Coeff-Com: -0.130D-03-0.745D-03-0.461D-03 0.154D-02 0.261D-02-0.232D-02
 Coeff-Com: -0.294D-01-0.176D-01 0.941D-01 0.382D-01-0.122D+00-0.200D+00
 Coeff-Com:  0.285D+00 0.951D+00
 Coeff:      0.137D-04-0.451D-05-0.902D-04 0.390D-05 0.221D-03 0.379D-03
 Coeff:     -0.130D-03-0.745D-03-0.461D-03 0.154D-02 0.261D-02-0.232D-02
 Coeff:     -0.294D-01-0.176D-01 0.941D-01 0.382D-01-0.122D+00-0.200D+00
 Coeff:      0.285D+00 0.951D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=6.62D-09 MaxDP=7.88D-07 DE=-4.27D-11 OVMax= 1.22D-06

 Error on total polarization charges =  0.01735
 SCF Done:  E(UBHandHLYP) =  -2905.10025394     A.U. after   26 cycles
            NFock= 26  Conv=0.66D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.900663069272D+03 PE=-1.114199710444D+04 EE= 3.202268272338D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Fri Jul 23 21:43:49 2021, MaxMem=  4294967296 cpu:     11985.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.87126670D+02


 **** Warning!!: The largest beta MO coefficient is  0.85733675D+02

 Leave Link  801 at Fri Jul 23 21:43:49 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Jul 23 21:43:53 2021, MaxMem=  4294967296 cpu:        53.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 21:43:53 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 23 21:58:26 2021, MaxMem=  4294967296 cpu:     13590.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.63D+02 1.63D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.54D+01 5.71D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.88D-01 1.01D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.60D-03 5.43D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.90D-05 5.38D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.27D-07 5.41D-05.
    107 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.39D-09 4.28D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.45D-11 3.17D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.89D-13 3.12D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.12D-14 5.29D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.35D-15 1.93D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   871 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.97 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 23 23:23:01 2021, MaxMem=  4294967296 cpu:     80468.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Fri Jul 23 23:23:19 2021, MaxMem=  4294967296 cpu:       291.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 23 23:23:19 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 23 23:33:04 2021, MaxMem=  4294967296 cpu:      9199.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.16648665D-01-2.84630620D+00-2.61887088D+00
 Polarizability= 2.48220062D+02-1.46177624D+00 2.08629348D+02
                -4.99812793D+00-2.97876536D+00 1.97067902D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000335302    0.001097107    0.002566263
      2        6          -0.000036938    0.000463944    0.000027860
      3        6          -0.000082692    0.000047641   -0.000150954
      4        1          -0.000048204   -0.000051494   -0.000024997
      5        1           0.000040641   -0.000124431    0.000013857
      6        1          -0.000015149   -0.000111521    0.000005875
      7        6           0.000022045   -0.000098268    0.000167482
      8        1          -0.000493764    0.000055689   -0.000048993
      9        1           0.000038326   -0.000015807    0.000019389
     10        1          -0.000004729    0.000014002    0.000006940
     11        6           0.001791629    0.000207462   -0.000596225
     12        8           0.002297786   -0.002086817   -0.002245428
     13        7          -0.000012197    0.004503708   -0.005329386
     14        1           0.001117114   -0.000092055    0.000070872
     15        1           0.000061577   -0.003199281    0.000957832
     16       29          -0.001698975    0.001345483    0.004026441
     17        1          -0.000104770    0.000149366    0.000169368
     18        1           0.000053052    0.000142709    0.000084287
     19        1           0.000148045    0.000185940   -0.000054240
     20        6          -0.000011212    0.000081034   -0.000160887
     21        6           0.000204041   -0.000387786    0.000340290
     22        1           0.000002705    0.000039801    0.000015457
     23        6           0.000005670   -0.000133626   -0.000101981
     24        1           0.000087758    0.000129929    0.000010805
     25        8          -0.000065489    0.000390017   -0.000125398
     26        6          -0.001209193   -0.000142334   -0.005025848
     27        1          -0.000090004   -0.000001723    0.000053439
     28        7          -0.000254286   -0.003204768    0.002667252
     29        6          -0.000399113   -0.000241139   -0.000138911
     30        8          -0.001855743    0.001231411    0.003445281
     31        1          -0.000041551   -0.000042761   -0.000077526
     32        1          -0.000073318    0.000108469    0.000027241
     33       17           0.001149762   -0.000847095   -0.001693886
     34        1          -0.000222110   -0.000062628    0.000161309
     35        1          -0.000207312   -0.001662842   -0.000375040
     36        8          -0.001286600    0.000184176   -0.000188881
     37        1           0.000256974   -0.000115336    0.000075488
     38        1           0.001152415    0.001398488    0.000202161
     39        1          -0.000099164    0.001978443   -0.000208461
     40        1          -0.000452329   -0.001133106    0.001431852
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005329386 RMS     0.001262826
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Jul 23 23:33:04 2021, MaxMem=  4294967296 cpu:         7.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.009576813 RMS     0.001711864
 Search for a local minimum.
 Step number   3 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .17119D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -6.11D-03 DEPred=-5.05D-03 R= 1.21D+00
 TightC=F SS=  1.41D+00  RLast= 5.08D-01 DXNew= 2.5227D-01 1.5242D+00
 Trust test= 1.21D+00 RLast= 5.08D-01 DXMaxT set to 2.52D-01
 ITU=  1 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00096   0.00073   0.00157   0.00177   0.00201
     Eigenvalues ---    0.00299   0.00311   0.00342   0.00407   0.00613
     Eigenvalues ---    0.00750   0.01304   0.01988   0.01997   0.02252
     Eigenvalues ---    0.02461   0.02757   0.03388   0.03659   0.03708
     Eigenvalues ---    0.03888   0.03969   0.04070   0.04341   0.04434
     Eigenvalues ---    0.04529   0.04610   0.04730   0.04763   0.04778
     Eigenvalues ---    0.04835   0.04861   0.04877   0.04881   0.05004
     Eigenvalues ---    0.05028   0.05087   0.05137   0.05378   0.05858
     Eigenvalues ---    0.05896   0.06226   0.06581   0.07185   0.07881
     Eigenvalues ---    0.08518   0.08705   0.09460   0.10827   0.11507
     Eigenvalues ---    0.12635   0.12709   0.12954   0.13149   0.13378
     Eigenvalues ---    0.13924   0.14213   0.14646   0.15028   0.15209
     Eigenvalues ---    0.15654   0.15939   0.16100   0.16212   0.17636
     Eigenvalues ---    0.18873   0.19092   0.19185   0.19962   0.20255
     Eigenvalues ---    0.20839   0.21800   0.25721   0.25781   0.27184
     Eigenvalues ---    0.27677   0.28773   0.29705   0.30654   0.31630
     Eigenvalues ---    0.31687   0.32593   0.34334   0.34381   0.34802
     Eigenvalues ---    0.34861   0.34941   0.34994   0.34998   0.35197
     Eigenvalues ---    0.35266   0.35561   0.35578   0.35618   0.36106
     Eigenvalues ---    0.36204   0.36338   0.36390   0.36807   0.38618
     Eigenvalues ---    0.39046   0.42215   0.46740   0.46822   0.47478
     Eigenvalues ---    0.47745   0.49764   0.51077   0.55015   0.55090
     Eigenvalues ---    0.85812   0.87070   0.89204   1.26285
 Eigenvalue     1 is  -9.61D-04 should be greater than     0.000000 Eigenvector:
                          D57       D59       D58       D48       D50
   1                    0.34986   0.34307   0.32779   0.21886   0.21577
                          D54       D56       D49       D55       D51
   1                    0.21077   0.20767   0.20735   0.19925   0.19059
 RFO step:  Lambda=-5.29533370D-03 EMin=-9.60585910D-04
 Quintic linear search produced a step of -0.23776.
 Maximum step size (   0.252) exceeded in Quadratic search.
    -- Step size scaled by   0.884
 Iteration  1 RMS(Cart)=  0.18611794 RMS(Int)=  0.01384867
 Iteration  2 RMS(Cart)=  0.03588339 RMS(Int)=  0.00066044
 Iteration  3 RMS(Cart)=  0.00103940 RMS(Int)=  0.00032805
 Iteration  4 RMS(Cart)=  0.00000203 RMS(Int)=  0.00032805
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00032805
 ITry= 1 IFail=0 DXMaxC= 9.99D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91498   0.00048  -0.00035   0.00205   0.00170   2.91668
    R2        2.85656  -0.00046   0.00028   0.00378   0.00406   2.86062
    R3        2.79001  -0.00327  -0.00264  -0.00010  -0.00273   2.78727
    R4        2.05396  -0.00029  -0.00039  -0.00178  -0.00217   2.05179
    R5        2.88091  -0.00004  -0.00003  -0.00011  -0.00014   2.88076
    R6        2.88432  -0.00018  -0.00019  -0.00127  -0.00145   2.88287
    R7        2.05535   0.00008   0.00000   0.00080   0.00080   2.05615
    R8        2.05226  -0.00001  -0.00002   0.00017   0.00014   2.05241
    R9        2.05080   0.00002  -0.00002   0.00024   0.00023   2.05103
   R10        2.04722  -0.00011   0.00026  -0.00023   0.00003   2.04725
   R11        2.05469  -0.00044  -0.00026  -0.00031  -0.00057   2.05411
   R12        2.05323  -0.00001  -0.00005  -0.00035  -0.00039   2.05283
   R13        2.04955  -0.00001   0.00003  -0.00005  -0.00001   2.04954
   R14        2.28951   0.00188   0.00287  -0.00920  -0.00633   2.28318
   R15        2.45866   0.00083  -0.00240   0.01133   0.00893   2.46759
   R16        1.90437   0.00008   0.00015   0.00196   0.00211   1.90649
   R17        1.90903   0.00036  -0.00009   0.00201   0.00192   1.91095
   R18        3.80830  -0.00215   0.00167  -0.01624  -0.01455   3.79376
   R19        3.82520  -0.00248  -0.00170  -0.02075  -0.02247   3.80273
   R20        4.58171  -0.00183   0.00113  -0.20044  -0.19931   4.38240
   R21        2.05606   0.00005   0.00011  -0.00004   0.00007   2.05613
   R22        2.04848   0.00008   0.00005   0.00041   0.00046   2.04894
   R23        2.05492   0.00011   0.00005   0.00031   0.00036   2.05528
   R24        2.88507   0.00039  -0.00018   0.00131   0.00112   2.88620
   R25        2.04955  -0.00007  -0.00002   0.00000  -0.00002   2.04953
   R26        2.88729   0.00001  -0.00028  -0.00018  -0.00046   2.88683
   R27        2.91471   0.00040  -0.00059   0.00560   0.00500   2.91971
   R28        2.05501   0.00002  -0.00004   0.00014   0.00010   2.05511
   R29        2.04279  -0.00014   0.00039   0.00001   0.00040   2.04319
   R30        2.05035  -0.00004  -0.00003  -0.00001  -0.00004   2.05031
   R31        2.45032  -0.00028  -0.00187   0.00475   0.00287   2.45320
   R32        1.81669   0.00005   0.00014  -0.00004   0.00009   1.81679
   R33        2.78829  -0.00249  -0.00163   0.00254   0.00091   2.78921
   R34        2.86354  -0.00059   0.00029   0.00331   0.00360   2.86714
   R35        2.05986   0.00005  -0.00018  -0.00118  -0.00136   2.05850
   R36        1.90944   0.00007   0.00003  -0.00209  -0.00206   1.90739
   R37        1.90701  -0.00159  -0.00009  -0.00097  -0.00106   1.90595
   R38        2.29749   0.00180   0.00185  -0.00479  -0.00294   2.29455
   R39        1.81588  -0.00004   0.00032  -0.00103  -0.00071   1.81516
    A1        2.01949   0.00121   0.00221  -0.01510  -0.01295   2.00654
    A2        1.95821   0.00521   0.00425  -0.00264   0.00149   1.95970
    A3        1.90522  -0.00236  -0.00097   0.00113   0.00024   1.90546
    A4        1.88124  -0.00718  -0.00985   0.00131  -0.00864   1.87261
    A5        1.81428   0.00315   0.00311   0.02566   0.02883   1.84311
    A6        1.87526  -0.00028   0.00113  -0.00823  -0.00706   1.86820
    A7        1.97092   0.00012  -0.00135  -0.00080  -0.00214   1.96878
    A8        1.96354   0.00044   0.00192  -0.00164   0.00028   1.96382
    A9        1.81315  -0.00012  -0.00010   0.00294   0.00284   1.81599
   A10        1.95002  -0.00049  -0.00029   0.00140   0.00111   1.95113
   A11        1.87017  -0.00008   0.00039  -0.00277  -0.00237   1.86780
   A12        1.88633   0.00013  -0.00063   0.00097   0.00034   1.88667
   A13        1.94089   0.00003   0.00014  -0.00144  -0.00130   1.93959
   A14        1.90881  -0.00015   0.00022   0.00073   0.00096   1.90977
   A15        1.95248   0.00008  -0.00031   0.00035   0.00004   1.95252
   A16        1.88343  -0.00001  -0.00004  -0.00072  -0.00076   1.88267
   A17        1.89089   0.00000   0.00005   0.00002   0.00008   1.89097
   A18        1.88524   0.00005  -0.00006   0.00107   0.00101   1.88625
   A19        1.96862   0.00030  -0.00018  -0.00374  -0.00392   1.96469
   A20        1.94278  -0.00007   0.00036  -0.00098  -0.00062   1.94217
   A21        1.91548  -0.00005  -0.00024   0.00298   0.00274   1.91822
   A22        1.88624  -0.00007   0.00018   0.00014   0.00031   1.88656
   A23        1.86850  -0.00014  -0.00007   0.00172   0.00166   1.87016
   A24        1.87858   0.00002  -0.00007   0.00011   0.00003   1.87861
   A25        2.14405  -0.00340  -0.00520   0.00687   0.00163   2.14568
   A26        2.00201   0.00124   0.00413  -0.01358  -0.00948   1.99253
   A27        2.13626   0.00221   0.00111   0.00726   0.00834   2.14460
   A28        1.91133   0.00473   0.00523  -0.00900  -0.00416   1.90717
   A29        1.89769   0.00213   0.00467   0.00606   0.00992   1.90761
   A30        1.98213  -0.00958  -0.02385   0.01663  -0.00771   1.97443
   A31        1.86464  -0.00238  -0.00209  -0.01626  -0.01748   1.84715
   A32        1.95944   0.00076   0.00453  -0.02515  -0.02035   1.93908
   A33        1.84280   0.00472   0.01276   0.02802   0.04091   1.88371
   A34        1.65153   0.00258  -0.00150   0.02766   0.02626   1.67779
   A35        1.64539   0.00005  -0.00250   0.01667   0.01426   1.65965
   A36        1.89172  -0.00011  -0.00006   0.00075   0.00068   1.89241
   A37        1.97566   0.00015  -0.00078   0.00126   0.00047   1.97613
   A38        1.87084  -0.00011   0.00042  -0.00267  -0.00225   1.86860
   A39        1.93898   0.00022   0.00024   0.00422   0.00445   1.94344
   A40        1.87861  -0.00010  -0.00003  -0.00119  -0.00123   1.87738
   A41        1.90442  -0.00007   0.00025  -0.00272  -0.00247   1.90195
   A42        1.89140  -0.00001  -0.00029  -0.00372  -0.00400   1.88740
   A43        1.89995   0.00015  -0.00040   0.00265   0.00224   1.90219
   A44        1.88418  -0.00012   0.00020  -0.00062  -0.00040   1.88378
   A45        1.90334  -0.00032   0.00148  -0.00127   0.00021   1.90355
   A46        1.94123   0.00012  -0.00029   0.00625   0.00595   1.94718
   A47        1.94257   0.00018  -0.00072  -0.00335  -0.00407   1.93850
   A48        1.92462  -0.00006   0.00031  -0.00176  -0.00144   1.92317
   A49        1.96848   0.00018  -0.00067   0.00059  -0.00007   1.96841
   A50        1.91064  -0.00016   0.00043   0.00089   0.00132   1.91196
   A51        1.89208  -0.00001  -0.00011  -0.00022  -0.00034   1.89175
   A52        1.88080   0.00003  -0.00001  -0.00042  -0.00043   1.88036
   A53        1.88479   0.00002   0.00006   0.00092   0.00098   1.88577
   A54        1.92637  -0.00002   0.00075  -0.00171  -0.00096   1.92541
   A55        2.01274   0.00378   0.00152  -0.00421  -0.00278   2.00996
   A56        2.02693   0.00230   0.00183  -0.01122  -0.00943   2.01750
   A57        1.89574  -0.00195   0.00020  -0.00257  -0.00230   1.89345
   A58        1.86193  -0.00677  -0.00671   0.00065  -0.00616   1.85576
   A59        1.85609   0.00014   0.00164   0.00342   0.00507   1.86116
   A60        1.79056   0.00228   0.00166   0.01763   0.01931   1.80987
   A61        1.98971  -0.00822  -0.01697   0.02498   0.00741   1.99712
   A62        1.76521   0.00322   0.00791   0.03948   0.04628   1.81149
   A63        1.98764   0.00163   0.00138  -0.05326  -0.05183   1.93580
   A64        1.91880   0.00256   0.00781   0.01479   0.02311   1.94191
   A65        1.92240   0.00328   0.00366  -0.00803  -0.00563   1.91676
   A66        1.86955  -0.00211  -0.00239  -0.01416  -0.01615   1.85340
   A67        2.03279   0.00108   0.00210  -0.00857  -0.00647   2.02632
   A68        2.12802   0.00161   0.00089   0.00274   0.00363   2.13165
   A69        2.12124  -0.00263  -0.00296   0.00593   0.00297   2.12421
   A70        1.92783  -0.00050   0.00093  -0.00701  -0.00608   1.92176
   A71        3.29692   0.00263  -0.00400   0.04433   0.04052   3.33745
   A72        3.14011   0.00123  -0.00207   0.02967   0.02890   3.16901
    D1       -1.34387  -0.00256  -0.00678  -0.04720  -0.05397  -1.39784
    D2        0.88334  -0.00276  -0.00668  -0.04734  -0.05402   0.82932
    D3        2.91913  -0.00245  -0.00655  -0.04526  -0.05181   2.86733
    D4        2.77096   0.00188   0.00138  -0.03433  -0.03296   2.73800
    D5       -1.28502   0.00169   0.00148  -0.03447  -0.03301  -1.31803
    D6        0.75078   0.00199   0.00161  -0.03240  -0.03079   0.71999
    D7        0.69432   0.00054  -0.00208  -0.02316  -0.02524   0.66907
    D8        2.92152   0.00034  -0.00198  -0.02331  -0.02529   2.89623
    D9       -1.32586   0.00064  -0.00185  -0.02123  -0.02308  -1.34894
   D10       -2.32548   0.00057  -0.00176   0.02353   0.02171  -2.30377
   D11        0.85984  -0.00058  -0.00290   0.00946   0.00650   0.86634
   D12       -0.11766   0.00248  -0.00261   0.00967   0.00710  -0.11056
   D13        3.06765   0.00132  -0.00375  -0.00440  -0.00811   3.05955
   D14        1.86913   0.00064  -0.00402   0.01274   0.00873   1.87786
   D15       -1.22874  -0.00052  -0.00516  -0.00134  -0.00647  -1.23522
   D16       -1.48142  -0.00033   0.01857   0.14520   0.16369  -1.31773
   D17        0.55010   0.00064   0.02181   0.12416   0.14602   0.69612
   D18        2.59598   0.00215   0.02611   0.17323   0.19940   2.79537
   D19        2.55848  -0.00016   0.02027   0.16586   0.18603   2.74451
   D20       -1.69318   0.00081   0.02350   0.14482   0.16835  -1.52483
   D21        0.35269   0.00232   0.02780   0.19389   0.22173   0.57443
   D22        0.61275  -0.00031   0.02073   0.13965   0.16028   0.77303
   D23        2.64427   0.00066   0.02396   0.11861   0.14261   2.78688
   D24       -1.59304   0.00217   0.02826   0.16768   0.19599  -1.39705
   D25       -0.91010   0.00009   0.00065  -0.01054  -0.00989  -0.92000
   D26       -2.98847   0.00018   0.00047  -0.00924  -0.00877  -2.99724
   D27        1.20684   0.00016   0.00060  -0.01128  -0.01069   1.19616
   D28        3.13879  -0.00020  -0.00061  -0.00882  -0.00943   3.12936
   D29        1.06042  -0.00011  -0.00079  -0.00751  -0.00830   1.05212
   D30       -1.02745  -0.00013  -0.00066  -0.00956  -0.01022  -1.03767
   D31        1.07575  -0.00004   0.00007  -0.00907  -0.00901   1.06674
   D32       -1.00262   0.00006  -0.00011  -0.00777  -0.00788  -1.01050
   D33       -3.09049   0.00004   0.00002  -0.00981  -0.00980  -3.10029
   D34        0.92539   0.00010   0.00037  -0.00590  -0.00553   0.91987
   D35       -1.19832   0.00002  -0.00001  -0.00267  -0.00268  -1.20100
   D36        3.00705   0.00008   0.00001  -0.00411  -0.00411   3.00294
   D37       -3.11957   0.00022  -0.00011  -0.00717  -0.00728  -3.12685
   D38        1.03990   0.00014  -0.00049  -0.00395  -0.00444   1.03546
   D39       -1.03791   0.00020  -0.00047  -0.00539  -0.00586  -1.04378
   D40       -1.06620  -0.00008  -0.00018  -0.00915  -0.00933  -1.07553
   D41        3.09327  -0.00015  -0.00056  -0.00592  -0.00648   3.08679
   D42        1.01545  -0.00010  -0.00054  -0.00736  -0.00791   1.00754
   D43        3.09982   0.00040   0.00021   0.00019   0.00042   3.10024
   D44        0.00173  -0.00060  -0.00077  -0.01381  -0.01459  -0.01286
   D45        1.29825   0.00108  -0.01998  -0.14719  -0.16723   1.13102
   D46       -0.88194   0.00174  -0.01203  -0.12779  -0.13963  -1.02156
   D47       -2.90736   0.00141  -0.02004  -0.11210  -0.13198  -3.03934
   D48       -2.76276   0.00127  -0.00465   0.20662   0.20060  -2.56216
   D49        1.43800  -0.00001  -0.00765   0.15044   0.14357   1.58156
   D50       -0.59450  -0.00051  -0.01032   0.15839   0.14849  -0.44601
   D51        1.27972   0.00181   0.00622   0.20934   0.21381   1.49353
   D52       -0.80271   0.00053   0.00322   0.15317   0.15678  -0.64593
   D53       -2.83521   0.00003   0.00055   0.16112   0.16170  -2.67351
   D54       -0.72299   0.00151  -0.00119   0.22715   0.22509  -0.49790
   D55       -2.80541   0.00023  -0.00419   0.17097   0.16805  -2.63736
   D56        1.44527  -0.00027  -0.00686   0.17892   0.17297   1.61825
   D57        2.16193   0.00045   0.02056   0.33623   0.35799   2.51992
   D58        0.10394  -0.00077   0.01471   0.28321   0.29645   0.40039
   D59       -1.89507  -0.00084   0.01225   0.29931   0.31187  -1.58320
   D60       -0.95052   0.00007  -0.00004  -0.00040  -0.00043  -0.95095
   D61       -3.01631   0.00008  -0.00022  -0.00073  -0.00095  -3.01725
   D62        1.11800  -0.00001  -0.00014   0.00021   0.00008   1.11807
   D63       -3.08366  -0.00006   0.00043  -0.00546  -0.00502  -3.08868
   D64        1.13374  -0.00006   0.00025  -0.00579  -0.00554   1.12820
   D65       -1.01514  -0.00015   0.00033  -0.00484  -0.00452  -1.01965
   D66        1.13105  -0.00003   0.00017  -0.00483  -0.00465   1.12640
   D67       -0.93474  -0.00002  -0.00001  -0.00516  -0.00517  -0.93990
   D68       -3.08362  -0.00011   0.00007  -0.00421  -0.00414  -3.08776
   D69       -3.09918   0.00009   0.00018   0.01006   0.01023  -3.08895
   D70        1.06602   0.00003   0.00055   0.01120   0.01175   1.07776
   D71       -1.03282  -0.00001   0.00061   0.00903   0.00964  -1.02318
   D72       -1.03876  -0.00001   0.00044   0.00638   0.00682  -1.03194
   D73        3.12643  -0.00008   0.00082   0.00752   0.00834   3.13477
   D74        1.02760  -0.00012   0.00088   0.00535   0.00623   1.03382
   D75        1.10932   0.00003   0.00061   0.01116   0.01177   1.12109
   D76       -1.00867  -0.00003   0.00099   0.01230   0.01329  -0.99538
   D77       -3.10751  -0.00007   0.00105   0.01013   0.01118  -3.09633
   D78        1.41596  -0.00187   0.00023   0.02477   0.02501   1.44097
   D79       -0.78077   0.00225   0.00685   0.03834   0.04517  -0.73560
   D80       -2.78669  -0.00065   0.00349   0.02455   0.02804  -2.75866
   D81       -0.65690  -0.00185   0.00062   0.02604   0.02668  -0.63022
   D82       -2.85363   0.00227   0.00724   0.03961   0.04684  -2.80679
   D83        1.42363  -0.00063   0.00388   0.02582   0.02970   1.45334
   D84       -2.78312  -0.00165  -0.00056   0.02564   0.02510  -2.75802
   D85        1.30333   0.00246   0.00606   0.03921   0.04526   1.34859
   D86       -0.70259  -0.00043   0.00270   0.02542   0.02812  -0.67446
   D87       -3.09087  -0.00053  -0.00081   0.00826   0.00745  -3.08341
   D88        0.00032   0.00071  -0.00009   0.01055   0.01045   0.01078
   D89       -2.58257  -0.00136  -0.02684  -0.04491  -0.07252  -2.65509
   D90       -0.61494  -0.00051  -0.02241   0.02787   0.00603  -0.60892
   D91        1.44127   0.00043  -0.01811   0.01465  -0.00326   1.43801
   D92       -0.30355  -0.00115  -0.02900  -0.06302  -0.09279  -0.39635
   D93        1.66407  -0.00031  -0.02456   0.00976  -0.01424   1.64983
   D94       -2.56290   0.00064  -0.02027  -0.00345  -0.02353  -2.58643
   D95        1.59830  -0.00133  -0.02925  -0.04153  -0.07154   1.52676
   D96       -2.71726  -0.00049  -0.02481   0.03126   0.00701  -2.71025
   D97       -0.66105   0.00046  -0.02052   0.01804  -0.00228  -0.66332
   D98       -0.53500  -0.00023   0.00505  -0.04819  -0.04310  -0.57810
   D99        2.65678  -0.00160   0.00422  -0.05037  -0.04611   2.61067
   D100      -2.80597  -0.00123   0.00746  -0.03395  -0.02651  -2.83248
   D101       0.38581  -0.00260   0.00664  -0.03613  -0.02952   0.35630
   D102       1.52959   0.00010   0.00740  -0.04520  -0.03782   1.49177
   D103      -1.56181  -0.00126   0.00658  -0.04739  -0.04083  -1.60263
         Item               Value     Threshold  Converged?
 Maximum Force            0.009577     0.000450     NO 
 RMS     Force            0.001712     0.000300     NO 
 Maximum Displacement     0.999422     0.001800     NO 
 RMS     Displacement     0.207919     0.001200     NO 
 Predicted change in Energy=-2.469784D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 23:33:06 2021, MaxMem=  4294967296 cpu:        19.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.937535   -0.343701    0.386087
      2          6           0       -4.165450   -0.961346   -0.316011
      3          6           0       -5.486356   -0.422484    0.221328
      4          1           0       -5.536779   -0.516260    1.302183
      5          1           0       -6.307419   -0.992921   -0.201111
      6          1           0       -5.632521    0.619241   -0.037723
      7          6           0       -4.085671   -0.852625   -1.835588
      8          1           0       -3.154280   -1.247022   -2.233724
      9          1           0       -4.182432    0.178757   -2.162638
     10          1           0       -4.892330   -1.418221   -2.289125
     11          6           0       -2.543260    1.031532   -0.108690
     12          8           0       -1.406787    1.326232   -0.393899
     13          7           0       -1.744100   -1.204593    0.285642
     14          1           0       -1.838010   -1.979825    0.924402
     15          1           0       -1.702952   -1.612260   -0.638861
     16         29           0       -0.027444   -0.212493    0.600540
     17          1           0        4.472314   -0.355248    0.901546
     18          1           0        3.867420    1.963701    1.519766
     19          1           0        4.136145    2.492106   -0.139322
     20          6           0        4.420912    1.757560    0.610504
     21          6           0        4.224834    0.332967    0.095955
     22          1           0        4.979854    0.804025   -1.871584
     23          6           0        5.175488    0.090052   -1.074922
     24          1           0        5.090988   -0.907716   -1.482761
     25          8           0        3.271417   -2.212542   -0.790306
     26          6           0        2.758389    0.074930   -0.316498
     27          1           0        5.470874    1.909782    0.835656
     28          7           0        1.743710    0.739681    0.524372
     29          6           0        2.349520   -1.383443   -0.405651
     30          8           0        1.211951   -1.742330   -0.178772
     31          1           0        2.910836   -3.100426   -0.867362
     32          1           0        6.199660    0.233397   -0.746751
     33         17           0       -0.452238    0.320077    2.817291
     34          1           0       -4.119575   -2.015319   -0.049677
     35          1           0       -3.154495   -0.222676    1.443044
     36          8           0       -3.532376    1.881916   -0.168598
     37          1           0       -3.211980    2.741631   -0.452993
     38          1           0        2.614485    0.445633   -1.330631
     39          1           0        2.037087    0.779642    1.489312
     40          1           0        1.625815    1.696012    0.226421
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543439   0.000000
     3  C    2.555356   1.524434   0.000000
     4  H    2.761355   2.167302   1.086087   0.000000
     5  H    3.481726   2.145282   1.085356   1.755273   0.000000
     6  H    2.893065   2.174396   1.083358   1.758943   1.755350
     7  C    2.552071   1.525549   2.525439   3.473394   2.761769
     8  H    2.779636   2.186709   3.485071   4.325847   3.760102
     9  H    2.884222   2.170289   2.782984   3.784480   3.120255
    10  H    3.483186   2.151806   2.765272   3.758503   2.557960
    11  C    1.513777   2.577992   3.299225   3.653407   4.275026
    12  O    2.395879   3.584592   4.481003   4.829938   5.425111
    13  N    1.474962   2.506808   3.823651   3.986424   4.594085
    14  H    2.043438   2.827172   4.028654   3.995702   4.713426
    15  H    2.045472   2.567453   4.058280   4.434760   4.666511
    16  Cu   2.920930   4.303944   5.476095   5.562136   6.378856
    17  H    7.427765   8.744185   9.982100  10.018402  10.854729
    18  H    7.274389   8.743739   9.740274   9.728130  10.734542
    19  H    7.639032   8.992999  10.060688  10.231993  11.009872
    20  C    7.655873   9.054087  10.151749  10.237397  11.104997
    21  C    7.200109   8.499519   9.741336   9.872450  10.619538
    22  H    8.312605   9.443142  10.743657  11.064155  11.550846
    23  C    8.254927   9.430509  10.752575  10.989582  11.566915
    24  H    8.262438   9.329835  10.724718  10.993571  11.470553
    25  O    6.589958   7.556284   8.995904   9.210874   9.674127
    26  C    5.754340   7.000958   8.277228   8.472276   9.129212
    27  H    8.716744  10.120694  11.219525  11.281479  12.174924
    28  N    4.806962   6.206279   7.329141   7.428856   8.267340
    29  C    5.446179   6.529245   7.919438   8.115567   8.668157
    30  O    4.415140   5.435550   6.838814   7.017252   7.556655
    31  H    6.585903   7.413061   8.880848   9.096541   9.479541
    32  H    9.225221  10.442627  11.744375  11.937510  12.578896
    33  Cl   3.539499   5.024696   5.712509   5.370993   6.716983
    34  H    2.093183   1.088070   2.116284   2.466408   2.419689
    35  H    1.085760   2.159152   2.640092   2.404436   3.638331
    36  O    2.369574   2.916617   3.046365   3.454285   3.995825
    37  H    3.209150   3.826213   3.954632   4.370262   4.857167
    38  H    5.864733   6.998325   8.293722   8.619748   9.107449
    39  H    5.217841   6.690418   7.723671   7.686211   8.696568
    40  H    5.001008   6.394883   7.420985   7.573253   8.387452
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.791318   0.000000
     8  H    3.800925   1.086991   0.000000
     9  H    2.609990   1.086312   1.759260   0.000000
    10  H    3.125371   1.084571   1.747340   1.752224   0.000000
    11  C    3.117459   2.985173   3.175047   2.762755   4.034069
    12  O    4.299246   3.741965   3.613906   3.485591   4.824200
    13  N    4.307059   3.179064   2.887492   3.721988   4.072642
    14  H    4.698845   3.733645   3.499047   4.436847   4.468896
    15  H    4.558780   2.772463   2.187084   3.417230   3.596270
    16  Cu   5.702284   4.776368   4.345159   5.005213   5.785418
    17  H   10.195075   8.998800   8.293981   9.196685   9.950219
    18  H    9.720197   9.079744   8.584969   9.030296  10.133029
    19  H    9.947099   9.036748   8.456826   8.868153  10.071032
    20  C   10.138416   9.228130   8.631378   9.176082  10.258163
    21  C    9.862417   8.613999   7.897790   8.706730   9.585298
    22  H   10.771244   9.215722   8.396552   9.188208  10.127820
    23  C   10.870550   9.340038   8.515610   9.421341  10.252323
    24  H   10.927643   9.183605   8.286346   9.361570  10.028833
    25  O    9.373659   7.554385   6.656220   7.947419   8.338116
    26  C    8.413166   7.071715   6.354759   7.182897   8.040787
    27  H   11.212210  10.300193   9.683996  10.255366  11.324127
    28  N    7.398597   6.487413   5.961911   6.530989   7.523917
    29  C    8.237663   6.613484   5.801059   6.942181   7.482853
    30  O    7.241802   5.621513   4.850992   6.060171   6.466907
    31  H    9.354848   7.412232   6.487502   7.921189   8.108060
    32  H   11.859684  10.399666   9.586393  10.478338  11.319850
    33  Cl   5.922494   6.018833   5.938820   6.223666   6.986529
    34  H    3.038101   2.131311   2.508412   3.046723   2.443114
    35  H    3.007010   3.466028   3.816792   3.770775   4.287013
    36  O    2.453993   3.250032   3.768017   2.701762   4.151748
    37  H    3.245921   3.948871   4.368488   3.230014   4.847610
    38  H    8.349542   6.843431   6.079417   6.852849   7.793904
    39  H    7.821794   7.155936   6.702138   7.237419   8.192925
    40  H    7.342523   6.585476   6.128872   6.461068   7.649355
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.208206   0.000000
    13  N    2.407158   2.642088   0.000000
    14  H    3.260817   3.585230   1.008869   0.000000
    15  H    2.824329   2.963521   1.011232   1.611563   0.000000
    16  Cu   2.894811   2.293288   2.007569   2.550784   2.510536
    17  H    7.222328   6.250551   6.304326   6.516130   6.487438
    18  H    6.679643   5.646746   6.561274   6.961162   6.962486
    19  H    6.837300   5.669936   6.958698   7.537918   7.154749
    20  C    7.038753   5.929330   6.847427   7.296621   7.100585
    21  C    6.807126   5.739485   6.166704   6.541666   6.281919
    22  H    7.730252   6.576127   7.341644   7.877222   7.212346
    23  C    7.835755   6.731885   7.169933   7.580952   7.099363
    24  H    7.995655   6.956812   7.066387   7.413155   6.882309
    25  O    6.693212   5.879256   5.227718   5.394499   5.012746
    26  C    5.391267   4.349764   4.719339   5.185435   4.780596
    27  H    8.117232   7.011031   7.877671   8.279897   8.126670
    28  N    4.343277   3.333601   4.000252   4.514914   4.331768
    29  C    5.464393   4.631665   4.155430   4.433973   4.065622
    30  O    4.669136   4.039819   3.040243   3.252023   2.953855
    31  H    6.884463   6.201721   5.156746   5.197856   4.853236
    32  H    8.802431   7.692649   8.138610   8.502661   8.115995
    33  Cl   3.666048   3.497893   3.225334   3.285261   4.152493
    34  H    3.430969   4.317830   2.532310   2.481054   2.519853
    35  H    2.086750   2.971188   2.071945   2.256035   2.893484
    36  O    1.305792   2.208545   3.595943   4.356440   3.972053
    37  H    1.868199   2.294682   4.274686   5.106579   4.611733
    38  H    5.332800   4.221795   4.932834   5.549119   4.832570
    39  H    4.857638   3.963019   4.436597   4.790632   4.923232
    40  H    4.234976   3.117404   4.446723   5.098728   4.772218
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.512074   0.000000
    18  H    4.555300   2.474998   0.000000
    19  H    5.019734   3.050220   1.761817   0.000000
    20  C    4.865088   2.133379   1.084253   1.087607   0.000000
    21  C    4.316712   1.088055   2.194145   2.173731   1.527309
    22  H    5.676067   3.048240   3.752814   2.561678   2.717059
    23  C    5.474414   2.144568   3.457457   2.779468   2.488097
    24  H    5.569724   2.524460   4.330972   3.778273   3.454628
    25  O    4.100870   2.784611   4.809642   4.827551   4.364094
    26  C    2.946937   2.146212   2.858194   2.787893   2.540583
    27  H    5.898375   2.476252   1.744127   1.752479   1.084567
    28  N    2.012318   2.964188   2.645596   3.038953   2.865468
    29  C    2.834344   2.696702   4.149050   4.275844   3.897324
    30  O    2.117505   3.704194   4.865307   5.146156   4.813483
    31  H    4.373602   3.619842   5.679685   5.771295   5.297589
    32  H    6.386771   2.459088   3.683802   3.119108   2.707242
    33  Cl   2.319066   5.327040   4.800471   5.874737   5.539301
    34  H    4.518683   8.802341   9.060233   9.406478   9.360041
    35  H    3.238575   7.647157   7.354823   7.938978   7.874087
    36  O    4.154837   8.380046   7.590405   7.692816   7.992325
    37  H    4.469681   8.394868   7.390186   7.359049   7.769199
    38  H    3.338014   3.012566   3.463978   2.814733   2.958435
    39  H    2.456936   2.750232   2.180147   3.160859   2.722361
    40  H    2.552571   3.572957   2.601767   2.658814   2.822034
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159436   0.000000
    23  C    1.527647   1.087520   0.000000
    24  H    2.186747   1.758861   1.081210   0.000000
    25  O    2.859035   3.631473   3.001405   2.343695   0.000000
    26  C    1.545044   2.807985   2.533338   2.786894   2.391698
    27  H    2.141522   2.965290   2.654991   3.668468   4.947213
    28  N    2.550477   4.027080   3.841466   4.236363   3.574617
    29  C    2.591230   3.721913   3.256563   2.983644   1.298175
    30  O    3.668759   4.852487   4.457615   4.176590   2.199199
    31  H    3.800363   4.531450   3.918020   3.152738   0.961403
    32  H    2.149421   1.754649   1.084976   1.752998   3.815642
    33  Cl   5.411177   7.192175   6.846425   7.122169   5.770141
    34  H    8.669764   9.698848   9.585504   9.386958   7.430625
    35  H    7.521827   8.843558   8.707845   8.775968   7.088001
    36  O    7.914767   8.747575   8.936391   9.158138   7.965093
    37  H    7.836402   8.536560   8.818576   9.127839   8.166520
    38  H    2.154313   2.452763   2.598184   2.826263   2.790950
    39  H    2.631957   4.467225   4.111008   4.583307   3.958964
    40  H    2.937654   4.055471   4.107649   4.659198   4.361025
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.471558   0.000000
    28  N    1.475985   3.918901   0.000000
    29  C    1.517225   4.704149   2.395747   0.000000
    30  O    2.390162   5.701351   2.633924   1.214223   0.000000
    31  H    3.226388   5.878456   4.248004   1.864480   2.281402
    32  H    3.471682   2.417728   4.661285   4.189761   5.394751
    33  Cl   4.493202   6.444944   3.202458   4.597737   3.999930
    34  H    7.193519  10.400333   6.503665   6.509622   5.340070
    35  H    6.176307   8.905801   5.075678   5.921084   4.899539
    36  O    6.546816   9.059129   5.442609   6.731677   5.970251
    37  H    6.540278   8.817286   5.433406   6.924504   6.304939
    38  H    1.089309   3.872401   2.070205   2.066716   2.842721
    39  H    2.068296   3.673605   1.009345   2.892652   3.134277
    40  H    2.050706   3.898890   1.008585   3.225881   3.486783
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.684580   0.000000
    33  Cl   6.048701   7.547030   0.000000
    34  H    7.160499  10.584387   5.207968   0.000000
    35  H    7.099836   9.617870   3.079826   2.524512   0.000000
    36  O    8.174778   9.887589   4.565318   3.943017   2.677591
    37  H    8.472911   9.744563   4.916793   4.859523   3.519286
    38  H    3.588451   3.638604   5.160021   7.283178   6.435918
    39  H    4.623016   4.756614   2.858578   6.934319   5.287657
    40  H    5.084630   4.899630   3.595012   6.845415   5.292722
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960543   0.000000
    38  H    6.418499   6.323729   0.000000
    39  H    5.914609   5.930823   2.897763   0.000000
    40  H    5.176633   4.995916   2.228302   1.613622   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.37D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.858969   -0.060078    0.279633
      2          6           0       -4.089111   -0.986417    0.175462
      3          6           0       -5.407602   -0.221362    0.188543
      4          1           0       -5.463888    0.447183    1.042630
      5          1           0       -6.231789   -0.923871    0.260630
      6          1           0       -5.543192    0.364520   -0.712579
      7          6           0       -4.001298   -1.943267   -1.009454
      8          1           0       -3.071651   -2.506404   -1.022915
      9          1           0       -4.087265   -1.411484   -1.952793
     10          1           0       -4.810893   -2.663488   -0.963279
     11          6           0       -2.450054    0.607194   -1.016152
     12          8           0       -1.309666    0.624426   -1.414874
     13          7           0       -1.672867   -0.762370    0.804476
     14          1           0       -1.776708   -0.893594    1.799370
     15          1           0       -1.631090   -1.691079    0.406549
     16         29           0        0.051156    0.172206    0.374772
     17          1           0        4.548002    0.257687    0.735155
     18          1           0        3.961111    2.377571   -0.399422
     19          1           0        4.242281    1.631949   -1.970724
     20          6           0        4.516946    1.604924   -0.918718
     21          6           0        4.310463    0.212671   -0.325700
     22          1           0        5.078821   -0.786871   -2.078898
     23          6           0        5.264325   -0.766609   -1.007508
     24          1           0        5.172756   -1.774263   -0.626374
     25          8           0        3.338332   -2.250392    0.752428
     26          6           0        2.843691   -0.252312   -0.465449
     27          1           0        5.567176    1.866213   -0.847802
     28          7           0        1.831132    0.810746   -0.313251
     29          6           0        2.422148   -1.378496    0.459744
     30          8           0        1.280356   -1.482449    0.859550
     31          1           0        2.970147   -2.951185    1.297976
     32          1           0        6.288209   -0.441483   -0.855427
     33         17           0       -0.379129    2.074694    1.629149
     34          1           0       -4.053949   -1.575950    1.089306
     35          1           0       -3.079741    0.749865    0.968202
     36          8           0       -3.431197    1.191767   -1.649181
     37          1           0       -3.101768    1.625640   -2.440303
     38          1           0        2.707838   -0.672130   -1.461386
     39          1           0        2.120370    1.496912    0.368141
     40          1           0        1.723223    1.307543   -1.184337
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6384354      0.1637671      0.1539871
 Leave Link  202 at Fri Jul 23 23:33:06 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2131.7428879151 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2756
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.16D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     161
 GePol: Fraction of low-weight points (<1% of avg)   =       5.84%
 GePol: Cavity surface area                          =    372.505 Ang**2
 GePol: Cavity volume                                =    401.853 Ang**3
 Leave Link  301 at Fri Jul 23 23:33:06 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.94D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   584   584   584   584   584 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Jul 23 23:33:07 2021, MaxMem=  4294967296 cpu:        18.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 23:33:07 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997608    0.068973    0.004546   -0.001017 Ang=   7.93 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75521094855    
 Leave Link  401 at Fri Jul 23 23:33:14 2021, MaxMem=  4294967296 cpu:       108.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22786608.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.21D-15 for    155.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.61D-15 for   2349   1367.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.55D-15 for   2733.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.23D-12 for   1909   1891.
 E= -2904.93005265823    
 DIIS: error= 8.81D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.93005265823     IErMin= 1 ErrMin= 8.81D-03
 ErrMax= 8.81D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-01 BMatP= 4.48D-01
 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.81D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.462 Goal=   None    Shift=    0.000
 Gap=     0.461 Goal=   None    Shift=    0.000
 GapD=    0.461 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.90D-03 MaxDP=9.54D-01              OVMax= 6.61D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.83D-03    CP:  1.04D+00
 E= -2905.09329420597     Delta-E=       -0.163241547741 Rises=F Damp=F
 DIIS: error= 1.46D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09329420597     IErMin= 2 ErrMin= 1.46D-03
 ErrMax= 1.46D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-02 BMatP= 4.48D-01
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02
 Coeff-Com: -0.832D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.820D-01 0.108D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.77D-04 MaxDP=1.42D-01 DE=-1.63D-01 OVMax= 1.54D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.22D-04    CP:  1.02D+00  1.00D+00
 E= -2905.09862938611     Delta-E=       -0.005335180144 Rises=F Damp=F
 DIIS: error= 1.51D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09862938611     IErMin= 2 ErrMin= 1.46D-03
 ErrMax= 1.51D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-02 BMatP= 1.54D-02
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02
 Coeff-Com: -0.652D-01 0.557D+00 0.508D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.642D-01 0.549D+00 0.516D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.31D-04 MaxDP=7.52D-02 DE=-5.34D-03 OVMax= 1.18D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.35D-04    CP:  1.03D+00  1.04D+00  8.25D-01
 E= -2905.10056118914     Delta-E=       -0.001931803022 Rises=F Damp=F
 DIIS: error= 7.68D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10056118914     IErMin= 4 ErrMin= 7.68D-04
 ErrMax= 7.68D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-03 BMatP= 1.30D-02
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.68D-03
 Coeff-Com: -0.163D-01 0.783D-01 0.232D+00 0.706D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.162D-01 0.777D-01 0.231D+00 0.708D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.15D-04 MaxDP=1.63D-02 DE=-1.93D-03 OVMax= 7.88D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.63D-05    CP:  1.03D+00  1.05D+00  8.47D-01  1.19D+00
 E= -2905.10086220113     Delta-E=       -0.000301011994 Rises=F Damp=F
 DIIS: error= 7.04D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10086220113     IErMin= 5 ErrMin= 7.04D-04
 ErrMax= 7.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-04 BMatP= 1.32D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.04D-03
 Coeff-Com:  0.288D-02-0.564D-01 0.390D-01 0.358D+00 0.656D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.286D-02-0.560D-01 0.387D-01 0.356D+00 0.659D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.09D-05 MaxDP=6.13D-03 DE=-3.01D-04 OVMax= 7.76D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.57D-05    CP:  1.03D+00  1.05D+00  8.63D-01  1.24D+00  9.73D-01
 E= -2905.10104626347     Delta-E=       -0.000184062344 Rises=F Damp=F
 DIIS: error= 6.46D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10104626347     IErMin= 6 ErrMin= 6.46D-04
 ErrMax= 6.46D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 3.42D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.46D-03
 Coeff-Com:  0.284D-02-0.282D-01-0.111D-01 0.159D-01 0.249D+00 0.772D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.282D-02-0.280D-01-0.110D-01 0.158D-01 0.247D+00 0.773D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.42D-05 MaxDP=6.45D-03 DE=-1.84D-04 OVMax= 7.96D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.25D-05    CP:  1.03D+00  1.05D+00  8.82D-01  1.25D+00  1.10D+00
                    CP:  1.35D+00
 E= -2905.10119120278     Delta-E=       -0.000144939305 Rises=F Damp=F
 DIIS: error= 6.11D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10119120278     IErMin= 7 ErrMin= 6.11D-04
 ErrMax= 6.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-05 BMatP= 1.24D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.11D-03
 Coeff-Com: -0.922D-03 0.333D-01-0.340D-01-0.286D+00-0.453D+00 0.261D+00
 Coeff-Com:  0.148D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.916D-03 0.331D-01-0.338D-01-0.284D+00-0.450D+00 0.260D+00
 Coeff:      0.148D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.13D-05 MaxDP=9.29D-03 DE=-1.45D-04 OVMax= 1.85D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.31D-05    CP:  1.03D+00  1.05D+00  8.88D-01  1.29D+00  1.47D+00
                    CP:  2.20D+00  2.24D+00
 E= -2905.10147513910     Delta-E=       -0.000283936319 Rises=F Damp=F
 DIIS: error= 4.84D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10147513910     IErMin= 8 ErrMin= 4.84D-04
 ErrMax= 4.84D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-05 BMatP= 8.88D-05
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.84D-03
 Coeff-Com: -0.341D-02 0.462D-01-0.391D-02-0.135D+00-0.482D+00-0.658D+00
 Coeff-Com:  0.608D+00 0.163D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.339D-02 0.459D-01-0.389D-02-0.135D+00-0.480D+00-0.655D+00
 Coeff:      0.605D+00 0.163D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.53D-05 MaxDP=1.47D-02 DE=-2.84D-04 OVMax= 2.83D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.09D-05    CP:  1.03D+00  1.06D+00  8.86D-01  1.37D+00  1.94D+00
                    CP:  3.00D+00  3.00D+00  2.52D+00
 E= -2905.10179179515     Delta-E=       -0.000316656052 Rises=F Damp=F
 DIIS: error= 2.83D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10179179515     IErMin= 9 ErrMin= 2.83D-04
 ErrMax= 2.83D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 5.81D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03
 Coeff-Com: -0.702D-03-0.591D-02 0.258D-01 0.148D+00 0.149D+00-0.443D+00
 Coeff-Com: -0.815D+00 0.598D+00 0.134D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.700D-03-0.590D-02 0.257D-01 0.147D+00 0.149D+00-0.441D+00
 Coeff:     -0.813D+00 0.596D+00 0.134D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.48D-05 MaxDP=1.02D-02 DE=-3.17D-04 OVMax= 2.26D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.87D-05    CP:  1.03D+00  1.06D+00  8.84D-01  1.38D+00  2.26D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.17D+00
 E= -2905.10193082454     Delta-E=       -0.000139029392 Rises=F Damp=F
 DIIS: error= 9.51D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10193082454     IErMin=10 ErrMin= 9.51D-05
 ErrMax= 9.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-06 BMatP= 2.43D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.629D-03-0.125D-01 0.898D-02 0.558D-01 0.158D+00 0.334D-01
 Coeff-Com: -0.302D+00-0.287D+00 0.351D+00 0.993D+00
 Coeff:      0.629D-03-0.125D-01 0.898D-02 0.558D-01 0.158D+00 0.334D-01
 Coeff:     -0.302D+00-0.287D+00 0.351D+00 0.993D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.36D-05 MaxDP=2.66D-03 DE=-1.39D-04 OVMax= 7.19D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.12D-05    CP:  1.03D+00  1.06D+00  8.89D-01  1.37D+00  2.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.49D+00  1.32D+00
 E= -2905.10194840045     Delta-E=       -0.000017575908 Rises=F Damp=F
 DIIS: error= 4.14D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10194840045     IErMin=11 ErrMin= 4.14D-05
 ErrMax= 4.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-06 BMatP= 7.02D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.776D-05 0.255D-02-0.245D-02-0.368D-01-0.298D-01-0.671D-02
 Coeff-Com:  0.213D+00-0.723D-01-0.316D+00 0.168D-01 0.123D+01
 Coeff:     -0.776D-05 0.255D-02-0.245D-02-0.368D-01-0.298D-01-0.671D-02
 Coeff:      0.213D+00-0.723D-01-0.316D+00 0.168D-01 0.123D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.69D-05 MaxDP=1.71D-03 DE=-1.76D-05 OVMax= 4.78D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.16D-06    CP:  1.03D+00  1.06D+00  8.93D-01  1.37D+00  2.46D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.73D+00  1.50D+00
                    CP:  1.43D+00
 E= -2905.10195277542     Delta-E=       -0.000004374971 Rises=F Damp=F
 DIIS: error= 1.35D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10195277542     IErMin=12 ErrMin= 1.35D-05
 ErrMax= 1.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-07 BMatP= 1.71D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-03 0.243D-02-0.882D-03-0.132D-01-0.264D-01-0.420D-01
 Coeff-Com:  0.812D-01 0.587D-01-0.114D+00-0.156D+00 0.446D+00 0.764D+00
 Coeff:     -0.114D-03 0.243D-02-0.882D-03-0.132D-01-0.264D-01-0.420D-01
 Coeff:      0.812D-01 0.587D-01-0.114D+00-0.156D+00 0.446D+00 0.764D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.23D-06 MaxDP=6.47D-04 DE=-4.37D-06 OVMax= 9.32D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.58D-06    CP:  1.03D+00  1.06D+00  8.94D-01  1.37D+00  2.49D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.79D+00  1.52D+00
                    CP:  1.49D+00  1.02D+00
 E= -2905.10195301521     Delta-E=       -0.000000239790 Rises=F Damp=F
 DIIS: error= 9.70D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10195301521     IErMin=13 ErrMin= 9.70D-06
 ErrMax= 9.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-08 BMatP= 3.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.626D-04 0.812D-03-0.143D-04 0.736D-04-0.861D-02-0.200D-01
 Coeff-Com:  0.303D-02 0.460D-01 0.139D-02-0.856D-01-0.213D-01 0.329D+00
 Coeff-Com:  0.755D+00
 Coeff:     -0.626D-04 0.812D-03-0.143D-04 0.736D-04-0.861D-02-0.200D-01
 Coeff:      0.303D-02 0.460D-01 0.139D-02-0.856D-01-0.213D-01 0.329D+00
 Coeff:      0.755D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.83D-06 MaxDP=2.80D-04 DE=-2.40D-07 OVMax= 2.15D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.44D-07    CP:  1.03D+00  1.06D+00  8.95D-01  1.36D+00  2.49D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.80D+00  1.53D+00
                    CP:  1.53D+00  1.08D+00  1.33D+00
 E= -2905.10195305233     Delta-E=       -0.000000037118 Rises=F Damp=F
 DIIS: error= 3.29D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10195305233     IErMin=14 ErrMin= 3.29D-06
 ErrMax= 3.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 6.87D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-04-0.403D-04 0.266D-03 0.161D-02 0.139D-02-0.399D-02
 Coeff-Com: -0.815D-02 0.992D-02 0.187D-01-0.144D-01-0.901D-01-0.125D-02
 Coeff-Com:  0.285D+00 0.801D+00
 Coeff:     -0.104D-04-0.403D-04 0.266D-03 0.161D-02 0.139D-02-0.399D-02
 Coeff:     -0.815D-02 0.992D-02 0.187D-01-0.144D-01-0.901D-01-0.125D-02
 Coeff:      0.285D+00 0.801D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.05D-07 MaxDP=1.53D-04 DE=-3.71D-08 OVMax= 8.19D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.39D-07    CP:  1.03D+00  1.06D+00  8.96D-01  1.36D+00  2.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.80D+00  1.53D+00
                    CP:  1.55D+00  1.15D+00  1.52D+00  1.26D+00
 E= -2905.10195306045     Delta-E=       -0.000000008126 Rises=F Damp=F
 DIIS: error= 1.38D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10195306045     IErMin=15 ErrMin= 1.38D-06
 ErrMax= 1.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-09 BMatP= 1.64D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-04-0.286D-03 0.319D-03 0.117D-02 0.433D-02-0.599D-03
 Coeff-Com: -0.595D-02-0.522D-02 0.124D-01 0.141D-01-0.399D-01-0.784D-01
 Coeff-Com: -0.479D-01 0.323D+00 0.822D+00
 Coeff:      0.124D-04-0.286D-03 0.319D-03 0.117D-02 0.433D-02-0.599D-03
 Coeff:     -0.595D-02-0.522D-02 0.124D-01 0.141D-01-0.399D-01-0.784D-01
 Coeff:     -0.479D-01 0.323D+00 0.822D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.88D-07 MaxDP=1.14D-04 DE=-8.13D-09 OVMax= 3.37D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.83D-07    CP:  1.03D+00  1.06D+00  8.96D-01  1.36D+00  2.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.81D+00  1.52D+00
                    CP:  1.54D+00  1.18D+00  1.65D+00  1.43D+00  1.28D+00
 E= -2905.10195306275     Delta-E=       -0.000000002291 Rises=F Damp=F
 DIIS: error= 1.27D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10195306275     IErMin=16 ErrMin= 1.27D-06
 ErrMax= 1.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-10 BMatP= 5.16D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.415D-05-0.552D-04 0.346D-04-0.523D-04 0.772D-03 0.553D-04
 Coeff-Com:  0.688D-03-0.327D-02-0.174D-02 0.695D-02 0.141D-01-0.128D-01
 Coeff-Com: -0.687D-01-0.123D+00 0.148D+00 0.104D+01
 Coeff:      0.415D-05-0.552D-04 0.346D-04-0.523D-04 0.772D-03 0.553D-04
 Coeff:      0.688D-03-0.327D-02-0.174D-02 0.695D-02 0.141D-01-0.128D-01
 Coeff:     -0.687D-01-0.123D+00 0.148D+00 0.104D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.36D-07 MaxDP=3.63D-05 DE=-2.29D-09 OVMax= 2.00D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.51D-08    CP:  1.03D+00  1.06D+00  8.96D-01  1.36D+00  2.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.81D+00  1.52D+00
                    CP:  1.54D+00  1.18D+00  1.70D+00  1.54D+00  1.54D+00
                    CP:  1.32D+00
 E= -2905.10195306373     Delta-E=       -0.000000000986 Rises=F Damp=F
 DIIS: error= 1.06D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10195306373     IErMin=17 ErrMin= 1.06D-06
 ErrMax= 1.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-10 BMatP= 7.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.686D-06 0.419D-04-0.854D-04-0.236D-03-0.855D-03 0.686D-03
 Coeff-Com:  0.131D-02 0.154D-03-0.325D-02-0.121D-02 0.108D-01 0.116D-01
 Coeff-Com: -0.932D-02-0.863D-01-0.107D+00 0.271D+00 0.912D+00
 Coeff:     -0.686D-06 0.419D-04-0.854D-04-0.236D-03-0.855D-03 0.686D-03
 Coeff:      0.131D-02 0.154D-03-0.325D-02-0.121D-02 0.108D-01 0.116D-01
 Coeff:     -0.932D-02-0.863D-01-0.107D+00 0.271D+00 0.912D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.23D-08 MaxDP=6.00D-06 DE=-9.86D-10 OVMax= 1.69D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.27D-08    CP:  1.03D+00  1.06D+00  8.96D-01  1.36D+00  2.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.81D+00  1.52D+00
                    CP:  1.54D+00  1.18D+00  1.71D+00  1.56D+00  1.59D+00
                    CP:  1.43D+00  1.35D+00
 E= -2905.10195306434     Delta-E=       -0.000000000609 Rises=F Damp=F
 DIIS: error= 9.43D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10195306434     IErMin=18 ErrMin= 9.43D-07
 ErrMax= 9.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 4.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.269D-05 0.277D-04-0.218D-05 0.225D-04-0.242D-03 0.389D-04
 Coeff-Com: -0.619D-03 0.148D-02 0.212D-02-0.362D-02-0.123D-01 0.114D-02
 Coeff-Com:  0.402D-01 0.111D+00-0.335D-01-0.786D+00-0.507D+00 0.219D+01
 Coeff:     -0.269D-05 0.277D-04-0.218D-05 0.225D-04-0.242D-03 0.389D-04
 Coeff:     -0.619D-03 0.148D-02 0.212D-02-0.362D-02-0.123D-01 0.114D-02
 Coeff:      0.402D-01 0.111D+00-0.335D-01-0.786D+00-0.507D+00 0.219D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=1.40D-05 DE=-6.09D-10 OVMax= 3.87D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.90D-08    CP:  1.03D+00  1.06D+00  8.96D-01  1.36D+00  2.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.81D+00  1.52D+00
                    CP:  1.54D+00  1.18D+00  1.71D+00  1.59D+00  1.60D+00
                    CP:  1.59D+00  2.21D+00  2.68D+00
 E= -2905.10195306536     Delta-E=       -0.000000001016 Rises=F Damp=F
 DIIS: error= 6.47D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10195306536     IErMin=19 ErrMin= 6.47D-07
 ErrMax= 6.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 2.50D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.315D-07-0.358D-04 0.908D-04 0.248D-03 0.872D-03-0.985D-03
 Coeff-Com: -0.143D-02 0.642D-05 0.352D-02 0.111D-02-0.918D-02-0.834D-02
 Coeff-Com:  0.124D-01 0.714D-01 0.628D-01-0.309D+00-0.784D+00 0.326D+00
 Coeff-Com:  0.163D+01
 Coeff:     -0.315D-07-0.358D-04 0.908D-04 0.248D-03 0.872D-03-0.985D-03
 Coeff:     -0.143D-02 0.642D-05 0.352D-02 0.111D-02-0.918D-02-0.834D-02
 Coeff:      0.124D-01 0.714D-01 0.628D-01-0.309D+00-0.784D+00 0.326D+00
 Coeff:      0.163D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.33D-07 MaxDP=1.77D-05 DE=-1.02D-09 OVMax= 4.48D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.70D-08    CP:  1.03D+00  1.06D+00  8.96D-01  1.36D+00  2.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.81D+00  1.52D+00
                    CP:  1.55D+00  1.19D+00  1.72D+00  1.61D+00  1.60D+00
                    CP:  1.68D+00  3.00D+00  3.00D+00  2.12D+00
 E= -2905.10195306599     Delta-E=       -0.000000000636 Rises=F Damp=F
 DIIS: error= 2.93D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10195306599     IErMin=20 ErrMin= 2.93D-07
 ErrMax= 2.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-11 BMatP= 1.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-05-0.164D-04 0.267D-05 0.402D-04 0.135D-03 0.564D-04
 Coeff-Com:  0.492D-04-0.590D-03-0.529D-03 0.152D-02 0.325D-02-0.198D-02
 Coeff-Com: -0.160D-01-0.345D-01 0.327D-01 0.296D+00 0.114D+00-0.954D+00
 Coeff-Com:  0.222D+00 0.134D+01
 Coeff:      0.121D-05-0.164D-04 0.267D-05 0.402D-04 0.135D-03 0.564D-04
 Coeff:      0.492D-04-0.590D-03-0.529D-03 0.152D-02 0.325D-02-0.198D-02
 Coeff:     -0.160D-01-0.345D-01 0.327D-01 0.296D+00 0.114D+00-0.954D+00
 Coeff:      0.222D+00 0.134D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.91D-08 MaxDP=1.35D-05 DE=-6.36D-10 OVMax= 2.70D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10195306612     Delta-E=       -0.000000000126 Rises=F Damp=F
 DIIS: error= 8.70D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10195306612     IErMin=20 ErrMin= 8.70D-08
 ErrMax= 8.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-12 BMatP= 4.40D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-04-0.247D-04-0.737D-04-0.241D-03 0.241D-03 0.428D-03
 Coeff-Com:  0.180D-04-0.944D-03-0.366D-03 0.241D-02 0.209D-02-0.372D-02
 Coeff-Com: -0.187D-01-0.123D-01 0.873D-01 0.176D+00-0.105D+00-0.362D+00
 Coeff-Com:  0.925D-02 0.123D+01
 Coeff:      0.105D-04-0.247D-04-0.737D-04-0.241D-03 0.241D-03 0.428D-03
 Coeff:      0.180D-04-0.944D-03-0.366D-03 0.241D-02 0.209D-02-0.372D-02
 Coeff:     -0.187D-01-0.123D-01 0.873D-01 0.176D+00-0.105D+00-0.362D+00
 Coeff:      0.925D-02 0.123D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.52D-08 MaxDP=8.75D-06 DE=-1.26D-10 OVMax= 7.99D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.43D-08    CP:  1.00D+00
 E= -2905.10195306613     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 3.78D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10195306613     IErMin=20 ErrMin= 3.78D-08
 ErrMax= 3.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-12 BMatP= 8.84D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.844D-07-0.120D-05 0.295D-05-0.286D-04-0.455D-04 0.108D-03
 Coeff-Com:  0.110D-03-0.322D-03-0.418D-03 0.739D-03 0.336D-02 0.459D-02
 Coeff-Com: -0.122D-01-0.594D-01 0.204D-02 0.252D+00-0.136D+00-0.421D+00
 Coeff-Com:  0.290D+00 0.108D+01
 Coeff:     -0.844D-07-0.120D-05 0.295D-05-0.286D-04-0.455D-04 0.108D-03
 Coeff:      0.110D-03-0.322D-03-0.418D-03 0.739D-03 0.336D-02 0.459D-02
 Coeff:     -0.122D-01-0.594D-01 0.204D-02 0.252D+00-0.136D+00-0.421D+00
 Coeff:      0.290D+00 0.108D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.32D-08 MaxDP=5.73D-06 DE=-1.36D-11 OVMax= 2.87D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.49D-08    CP:  1.00D+00  1.39D+00
 E= -2905.10195306620     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 2.28D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10195306620     IErMin=20 ErrMin= 2.28D-08
 ErrMax= 2.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-13 BMatP= 3.64D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-05 0.454D-05-0.277D-04-0.239D-04 0.548D-04 0.996D-04
 Coeff-Com: -0.112D-03-0.408D-03 0.211D-03 0.203D-02 0.402D-02-0.389D-02
 Coeff-Com: -0.323D-01-0.190D-01 0.778D-01 0.224D-01-0.847D-01-0.211D+00
 Coeff-Com:  0.191D+00 0.105D+01
 Coeff:     -0.225D-05 0.454D-05-0.277D-04-0.239D-04 0.548D-04 0.996D-04
 Coeff:     -0.112D-03-0.408D-03 0.211D-03 0.203D-02 0.402D-02-0.389D-02
 Coeff:     -0.323D-01-0.190D-01 0.778D-01 0.224D-01-0.847D-01-0.211D+00
 Coeff:      0.191D+00 0.105D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.18D-08 MaxDP=3.53D-06 DE=-7.09D-11 OVMax= 8.15D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.48D-09    CP:  1.00D+00  1.51D+00  1.54D+00
 E= -2905.10195306612     Delta-E=        0.000000000079 Rises=F Damp=F
 DIIS: error= 1.85D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10195306620     IErMin=20 ErrMin= 1.85D-08
 ErrMax= 1.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-13 BMatP= 7.03D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.287D-05 0.685D-05 0.724D-05-0.246D-04-0.397D-05 0.665D-04
 Coeff-Com: -0.393D-04-0.232D-03-0.358D-03 0.339D-03 0.283D-02 0.578D-02
 Coeff-Com: -0.660D-02-0.420D-01 0.391D-01 0.837D-01-0.120D+00-0.219D+00
 Coeff-Com:  0.239D+00 0.102D+01
 Coeff:      0.287D-05 0.685D-05 0.724D-05-0.246D-04-0.397D-05 0.665D-04
 Coeff:     -0.393D-04-0.232D-03-0.358D-03 0.339D-03 0.283D-02 0.578D-02
 Coeff:     -0.660D-02-0.420D-01 0.391D-01 0.837D-01-0.120D+00-0.219D+00
 Coeff:      0.239D+00 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.27D-09 MaxDP=1.48D-06 DE= 7.91D-11 OVMax= 4.12D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.60D-09    CP:  1.00D+00  1.57D+00  1.79D+00  1.37D+00
 E= -2905.10195306613     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.60D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10195306620     IErMin=20 ErrMin= 1.60D-08
 ErrMax= 1.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-14 BMatP= 2.24D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.851D-05 0.104D-04-0.236D-04-0.352D-04 0.546D-04 0.139D-03
 Coeff-Com: -0.986D-04-0.682D-03-0.128D-02 0.154D-02 0.111D-01 0.464D-02
 Coeff-Com: -0.338D-01 0.466D-02 0.450D-01 0.198D-01-0.108D+00-0.192D+00
 Coeff-Com:  0.290D+00 0.959D+00
 Coeff:      0.851D-05 0.104D-04-0.236D-04-0.352D-04 0.546D-04 0.139D-03
 Coeff:     -0.986D-04-0.682D-03-0.128D-02 0.154D-02 0.111D-01 0.464D-02
 Coeff:     -0.338D-01 0.466D-02 0.450D-01 0.198D-01-0.108D+00-0.192D+00
 Coeff:      0.290D+00 0.959D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.20D-09 MaxDP=5.68D-07 DE=-4.55D-12 OVMax= 2.44D-07

 Error on total polarization charges =  0.01700
 SCF Done:  E(UBHandHLYP) =  -2905.10195307     A.U. after   25 cycles
            NFock= 25  Conv=0.22D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.900684630215D+03 PE=-1.113768373430D+04 EE= 3.200154263107D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Fri Jul 23 23:45:12 2021, MaxMem=  4294967296 cpu:     11332.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.14154626D+03


 **** Warning!!: The largest beta MO coefficient is  0.14106106D+03

 Leave Link  801 at Fri Jul 23 23:45:12 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Jul 23 23:45:15 2021, MaxMem=  4294967296 cpu:        57.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 23:45:16 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     252
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 23 23:59:32 2021, MaxMem=  4294967296 cpu:     13415.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.62D+02 2.14D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.59D+01 5.26D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 4.09D-01 9.32D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.60D-03 8.79D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.54D-05 5.79D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.82D-07 3.64D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.70D-09 3.66D-06.
     38 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.77D-11 3.55D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.00D-13 2.79D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 7.13D-15 4.19D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.91D-15 2.69D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 5.33D-15 3.88D-09.
      1 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 7.57D-16 1.76D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.31D-14
 Solved reduced A of dimension   876 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.59 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 01:23:58 2021, MaxMem=  4294967296 cpu:     80497.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     252
 Leave Link  701 at Sat Jul 24 01:24:21 2021, MaxMem=  4294967296 cpu:       356.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 01:24:21 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 01:33:59 2021, MaxMem=  4294967296 cpu:      9197.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.10718071D-01-2.96697321D+00-1.58742395D+00
 Polarizability= 2.45903294D+02-3.45615596D+00 2.10483762D+02
                -7.53228059D+00-1.80263040D+00 1.96393174D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000478565   -0.000069563   -0.000526361
      2        6          -0.000029442   -0.000159857    0.000306000
      3        6          -0.000016273    0.000035860    0.000014083
      4        1          -0.000066391    0.000015430   -0.000007134
      5        1           0.000014946   -0.000003757   -0.000038851
      6        1           0.000013176    0.000024723   -0.000065927
      7        6          -0.000093031   -0.000240638   -0.000019294
      8        1          -0.000257466   -0.000030578   -0.000223304
      9        1          -0.000099499   -0.000165244   -0.000064929
     10        1           0.000017523   -0.000112251    0.000025757
     11        6           0.001698849   -0.000306935    0.000274853
     12        8           0.001802043   -0.002167690    0.001351954
     13        7          -0.000410303    0.000876966   -0.001802101
     14        1          -0.000054990    0.000605272    0.000599307
     15        1           0.000944642   -0.000682997    0.000412537
     16       29          -0.000255376   -0.001341502   -0.001400538
     17        1          -0.000057864   -0.000000828    0.000007649
     18        1           0.000080757    0.000110832   -0.000048766
     19        1          -0.000047822   -0.000128389    0.000050206
     20        6          -0.000099448    0.000044856   -0.000158564
     21        6           0.000059184   -0.000176819    0.000221394
     22        1          -0.000001492   -0.000048893   -0.000038200
     23        6           0.000030368   -0.000091280   -0.000037287
     24        1           0.000010781   -0.000058349    0.000077396
     25        8          -0.000228070    0.000136447    0.000233100
     26        6          -0.000220916   -0.000140823   -0.000322162
     27        1           0.000003219   -0.000000428   -0.000012214
     28        7          -0.000815579   -0.000044032   -0.001365593
     29        6           0.000305293    0.000806296   -0.001259164
     30        8          -0.002547149    0.002214211    0.001644598
     31        1           0.000118249    0.000061929    0.000111200
     32        1          -0.000012867   -0.000018842    0.000045446
     33       17          -0.000144742    0.000221208    0.001168865
     34        1          -0.000069116    0.000106196   -0.000061360
     35        1           0.000140685    0.000045378   -0.000141578
     36        8          -0.000485621    0.000479566    0.000179277
     37        1           0.000050587   -0.000112998   -0.000140172
     38        1           0.000235415    0.000712730    0.000254907
     39        1           0.000871756   -0.000391855   -0.000001253
     40        1           0.000094551   -0.000003354    0.000756223
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002547149 RMS     0.000629899
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 01:33:59 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.008778075 RMS     0.001651852
 Search for a local minimum.
 Step number   4 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .16519D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.70D-03 DEPred=-2.47D-03 R= 6.88D-01
 TightC=F SS=  1.41D+00  RLast= 1.03D+00 DXNew= 4.2426D-01 3.0904D+00
 Trust test= 6.88D-01 RLast= 1.03D+00 DXMaxT set to 4.24D-01
 ITU=  1  1 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00063   0.00013   0.00137   0.00187   0.00208
     Eigenvalues ---    0.00225   0.00281   0.00297   0.00404   0.00608
     Eigenvalues ---    0.00883   0.01393   0.01888   0.02020   0.02102
     Eigenvalues ---    0.02513   0.03408   0.03517   0.03738   0.03764
     Eigenvalues ---    0.03956   0.04056   0.04162   0.04359   0.04407
     Eigenvalues ---    0.04496   0.04610   0.04659   0.04754   0.04766
     Eigenvalues ---    0.04818   0.04846   0.04883   0.04893   0.04981
     Eigenvalues ---    0.05015   0.05055   0.05142   0.05198   0.05862
     Eigenvalues ---    0.05892   0.06165   0.06533   0.06939   0.08462
     Eigenvalues ---    0.08622   0.09488   0.09736   0.10700   0.12053
     Eigenvalues ---    0.12641   0.12693   0.12934   0.13140   0.13337
     Eigenvalues ---    0.13783   0.14232   0.14681   0.15040   0.15208
     Eigenvalues ---    0.15553   0.15919   0.15957   0.16127   0.17087
     Eigenvalues ---    0.18478   0.18741   0.19166   0.19309   0.20011
     Eigenvalues ---    0.20721   0.21882   0.24655   0.25510   0.25719
     Eigenvalues ---    0.26851   0.28678   0.29042   0.30607   0.31294
     Eigenvalues ---    0.31588   0.32484   0.33897   0.34229   0.34766
     Eigenvalues ---    0.34860   0.34917   0.34969   0.35006   0.35176
     Eigenvalues ---    0.35295   0.35556   0.35603   0.35641   0.35943
     Eigenvalues ---    0.36122   0.36202   0.36303   0.36404   0.37366
     Eigenvalues ---    0.37922   0.41146   0.46282   0.46450   0.47121
     Eigenvalues ---    0.47452   0.47598   0.50666   0.54885   0.54979
     Eigenvalues ---    0.57749   0.86250   0.88181   1.07792
 Eigenvalue     1 is  -6.31D-04 should be greater than     0.000000 Eigenvector:
                          D59       D58       D57       D46       D47
   1                   -0.28807  -0.27807  -0.26801   0.24314   0.23088
                          D16       D17       D45       D22       D23
   1                   -0.22008  -0.21916   0.21640  -0.21203  -0.21110
 RFO step:  Lambda=-2.21725172D-03 EMin=-6.31184044D-04
 Quintic linear search produced a step of -0.07016.
 Iteration  1 RMS(Cart)=  0.26782646 RMS(Int)=  0.02647744
 Iteration  2 RMS(Cart)=  0.05754406 RMS(Int)=  0.00255257
 Iteration  3 RMS(Cart)=  0.00311191 RMS(Int)=  0.00118747
 Iteration  4 RMS(Cart)=  0.00001517 RMS(Int)=  0.00118747
 Iteration  5 RMS(Cart)=  0.00000011 RMS(Int)=  0.00118747
 ITry= 1 IFail=0 DXMaxC= 1.41D+00 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91668   0.00074  -0.00012  -0.00029  -0.00041   2.91626
    R2        2.86062  -0.00167  -0.00028   0.00065   0.00037   2.86099
    R3        2.78727  -0.00325   0.00019   0.00401   0.00420   2.79148
    R4        2.05179  -0.00016   0.00015   0.00133   0.00148   2.05327
    R5        2.88076   0.00004   0.00001  -0.00007  -0.00006   2.88070
    R6        2.88287   0.00021   0.00010   0.00443   0.00454   2.88741
    R7        2.05615  -0.00012  -0.00006  -0.00189  -0.00195   2.05421
    R8        2.05241   0.00000  -0.00001  -0.00017  -0.00018   2.05222
    R9        2.05103   0.00001  -0.00002  -0.00024  -0.00026   2.05077
   R10        2.04725   0.00004   0.00000   0.00093   0.00093   2.04818
   R11        2.05411  -0.00013   0.00004   0.00194   0.00198   2.05609
   R12        2.05283  -0.00013   0.00003  -0.00132  -0.00129   2.05154
   R13        2.04954   0.00004   0.00000  -0.00017  -0.00017   2.04937
   R14        2.28318   0.00085   0.00044   0.01357   0.01401   2.29719
   R15        2.46759   0.00057  -0.00063  -0.01591  -0.01654   2.45105
   R16        1.90649  -0.00008  -0.00015  -0.00205  -0.00219   1.90429
   R17        1.91095  -0.00006  -0.00013  -0.00189  -0.00203   1.90892
   R18        3.79376  -0.00132   0.00102   0.01081   0.01180   3.80555
   R19        3.80273  -0.00053   0.00158  -0.01081  -0.00919   3.79353
   R20        4.38240   0.00119   0.01398   0.09638   0.11036   4.49276
   R21        2.05613  -0.00001   0.00000   0.00034   0.00034   2.05646
   R22        2.04894  -0.00006  -0.00003  -0.00067  -0.00070   2.04824
   R23        2.05528  -0.00011  -0.00003   0.00079   0.00076   2.05604
   R24        2.88620  -0.00003  -0.00008   0.00184   0.00176   2.88796
   R25        2.04953   0.00000   0.00000  -0.00024  -0.00024   2.04930
   R26        2.88683   0.00001   0.00003   0.00089   0.00092   2.88775
   R27        2.91971  -0.00007  -0.00035  -0.00304  -0.00339   2.91632
   R28        2.05511   0.00000  -0.00001   0.00024   0.00023   2.05534
   R29        2.04319   0.00002  -0.00003  -0.00095  -0.00098   2.04221
   R30        2.05031   0.00000   0.00000  -0.00006  -0.00006   2.05025
   R31        2.45320  -0.00031  -0.00020   0.00058   0.00038   2.45358
   R32        1.81679  -0.00011  -0.00001  -0.00039  -0.00040   1.81639
   R33        2.78921  -0.00362  -0.00006   0.00027   0.00021   2.78942
   R34        2.86714  -0.00251  -0.00025   0.00119   0.00093   2.86807
   R35        2.05850  -0.00003   0.00010  -0.00009   0.00001   2.05850
   R36        1.90739   0.00024   0.00014  -0.00023  -0.00008   1.90730
   R37        1.90595  -0.00024   0.00007  -0.00049  -0.00042   1.90553
   R38        2.29455   0.00204   0.00021  -0.00035  -0.00015   2.29440
   R39        1.81516  -0.00004   0.00005   0.00141   0.00146   1.81662
    A1        2.00654   0.00464   0.00091   0.00135   0.00223   2.00877
    A2        1.95970   0.00286  -0.00010   0.00558   0.00546   1.96516
    A3        1.90546  -0.00194  -0.00002  -0.00001  -0.00005   1.90542
    A4        1.87261  -0.00751   0.00061   0.00170   0.00229   1.87490
    A5        1.84311   0.00036  -0.00202  -0.01108  -0.01310   1.83001
    A6        1.86820   0.00129   0.00050   0.00152   0.00201   1.87021
    A7        1.96878  -0.00035   0.00015  -0.00348  -0.00333   1.96545
    A8        1.96382   0.00108  -0.00002   0.00533   0.00530   1.96912
    A9        1.81599  -0.00024  -0.00020  -0.00377  -0.00398   1.81201
   A10        1.95113  -0.00053  -0.00008  -0.00457  -0.00464   1.94649
   A11        1.86780   0.00029   0.00017   0.00191   0.00208   1.86988
   A12        1.88667  -0.00027  -0.00002   0.00498   0.00496   1.89164
   A13        1.93959   0.00013   0.00009  -0.00024  -0.00015   1.93945
   A14        1.90977  -0.00006  -0.00007   0.00117   0.00110   1.91087
   A15        1.95252  -0.00008   0.00000  -0.00182  -0.00182   1.95070
   A16        1.88267  -0.00002   0.00005   0.00055   0.00061   1.88327
   A17        1.89097   0.00000  -0.00001   0.00151   0.00151   1.89248
   A18        1.88625   0.00002  -0.00007  -0.00113  -0.00120   1.88505
   A19        1.96469   0.00040   0.00028   0.01404   0.01431   1.97900
   A20        1.94217   0.00012   0.00004  -0.00595  -0.00590   1.93626
   A21        1.91822  -0.00021  -0.00019  -0.00339  -0.00362   1.91460
   A22        1.88656  -0.00014  -0.00002  -0.00894  -0.00893   1.87762
   A23        1.87016  -0.00018  -0.00012   0.00387   0.00372   1.87388
   A24        1.87861  -0.00002   0.00000   0.00015   0.00012   1.87873
   A25        2.14568  -0.00439  -0.00011  -0.01039  -0.01050   2.13518
   A26        1.99253   0.00224   0.00067   0.01681   0.01747   2.01000
   A27        2.14460   0.00213  -0.00059  -0.00652  -0.00710   2.13750
   A28        1.90717   0.00268   0.00029   0.00692   0.01178   1.91895
   A29        1.90761   0.00240  -0.00070   0.01899   0.01744   1.92506
   A30        1.97443  -0.00757   0.00054  -0.06337  -0.06040   1.91402
   A31        1.84715  -0.00115   0.00123   0.00295   0.00101   1.84817
   A32        1.93908   0.00269   0.00143  -0.00485  -0.00611   1.93298
   A33        1.88371   0.00136  -0.00287   0.04471   0.04021   1.92392
   A34        1.67779   0.00106  -0.00184  -0.01805  -0.01803   1.65976
   A35        1.65965   0.00083  -0.00100   0.04473   0.04518   1.70483
   A36        1.89241  -0.00005  -0.00005  -0.00290  -0.00296   1.88945
   A37        1.97613   0.00022  -0.00003   0.00018   0.00014   1.97627
   A38        1.86860  -0.00007   0.00016   0.00100   0.00115   1.86975
   A39        1.94344  -0.00015  -0.00031  -0.00299  -0.00331   1.94013
   A40        1.87738   0.00006   0.00009   0.00174   0.00183   1.87921
   A41        1.90195  -0.00001   0.00017   0.00323   0.00341   1.90536
   A42        1.88740   0.00012   0.00028   0.00452   0.00481   1.89221
   A43        1.90219  -0.00012  -0.00016   0.00045   0.00027   1.90246
   A44        1.88378   0.00003   0.00003   0.00385   0.00387   1.88765
   A45        1.90355   0.00005  -0.00001  -0.00235  -0.00234   1.90121
   A46        1.94718  -0.00012  -0.00042  -0.01368  -0.01408   1.93311
   A47        1.93850   0.00004   0.00029   0.00748   0.00772   1.94622
   A48        1.92317   0.00010   0.00010   0.00241   0.00251   1.92568
   A49        1.96841  -0.00009   0.00001   0.00143   0.00143   1.96984
   A50        1.91196  -0.00006  -0.00009  -0.00288  -0.00297   1.90900
   A51        1.89175   0.00001   0.00002   0.00010   0.00012   1.89187
   A52        1.88036   0.00002   0.00003  -0.00114  -0.00111   1.87925
   A53        1.88577   0.00003  -0.00007  -0.00006  -0.00013   1.88563
   A54        1.92541   0.00010   0.00007  -0.00097  -0.00090   1.92451
   A55        2.00996   0.00370   0.00020  -0.00718  -0.00698   2.00298
   A56        2.01750   0.00375   0.00066   0.01403   0.01470   2.03220
   A57        1.89345  -0.00172   0.00016  -0.00669  -0.00659   1.88685
   A58        1.85576  -0.00752   0.00043  -0.00536  -0.00489   1.85087
   A59        1.86116   0.00059  -0.00036   0.00024  -0.00016   1.86100
   A60        1.80987   0.00083  -0.00136   0.00546   0.00411   1.81398
   A61        1.99712  -0.00878  -0.00052  -0.01393  -0.01530   1.98182
   A62        1.81149   0.00210  -0.00325   0.03555   0.03345   1.84493
   A63        1.93580   0.00358   0.00364  -0.01629  -0.01141   1.92440
   A64        1.94191   0.00251  -0.00162  -0.00452  -0.00722   1.93469
   A65        1.91676   0.00272   0.00040  -0.00263  -0.00509   1.91168
   A66        1.85340  -0.00169   0.00113   0.00472   0.00844   1.86183
   A67        2.02632   0.00220   0.00045   0.00270   0.00314   2.02946
   A68        2.13165   0.00243  -0.00025  -0.00091  -0.00118   2.13048
   A69        2.12421  -0.00462  -0.00021  -0.00138  -0.00160   2.12261
   A70        1.92176  -0.00017   0.00043   0.00603   0.00645   1.92821
   A71        3.33745   0.00188  -0.00284   0.02668   0.02714   3.36459
   A72        3.16901   0.00131  -0.00203   0.06710   0.06106   3.23007
    D1       -1.39784  -0.00190   0.00379  -0.04227  -0.03847  -1.43632
    D2        0.82932  -0.00201   0.00379  -0.04697  -0.04318   0.78614
    D3        2.86733  -0.00194   0.00363  -0.04067  -0.03704   2.83029
    D4        2.73800   0.00227   0.00231  -0.05023  -0.04792   2.69008
    D5       -1.31803   0.00216   0.00232  -0.05493  -0.05262  -1.37065
    D6        0.71999   0.00223   0.00216  -0.04863  -0.04648   0.67351
    D7        0.66907   0.00016   0.00177  -0.05558  -0.05380   0.61527
    D8        2.89623   0.00006   0.00177  -0.06028  -0.05850   2.83773
    D9       -1.34894   0.00013   0.00162  -0.05397  -0.05236  -1.40130
   D10       -2.30377  -0.00065  -0.00152  -0.06094  -0.06245  -2.36622
   D11        0.86634  -0.00024  -0.00046  -0.05739  -0.05784   0.80850
   D12       -0.11056   0.00046  -0.00050  -0.05128  -0.05178  -0.16234
   D13        3.05955   0.00087   0.00057  -0.04773  -0.04716   3.01238
   D14        1.87786  -0.00124  -0.00061  -0.05394  -0.05455   1.82331
   D15       -1.23522  -0.00083   0.00045  -0.05038  -0.04994  -1.28515
   D16       -1.31773  -0.00009  -0.01148  -0.22790  -0.23793  -1.55566
   D17        0.69612   0.00135  -0.01024  -0.21004  -0.22000   0.47612
   D18        2.79537  -0.00020  -0.01399  -0.18150  -0.19722   2.59815
   D19        2.74451  -0.00243  -0.01305  -0.23484  -0.24645   2.49806
   D20       -1.52483  -0.00099  -0.01181  -0.21697  -0.22851  -1.75334
   D21        0.57443  -0.00254  -0.01556  -0.18844  -0.20574   0.36869
   D22        0.77303   0.00005  -0.01125  -0.22365  -0.23344   0.53960
   D23        2.78688   0.00148  -0.01001  -0.20578  -0.21550   2.57138
   D24       -1.39705  -0.00007  -0.01375  -0.17725  -0.19273  -1.58978
   D25       -0.92000   0.00034   0.00069  -0.02085  -0.02015  -0.94014
   D26       -2.99724   0.00032   0.00061  -0.02213  -0.02151  -3.01874
   D27        1.19616   0.00038   0.00075  -0.02034  -0.01958   1.17658
   D28        3.12936  -0.00040   0.00066  -0.02138  -0.02072   3.10864
   D29        1.05212  -0.00042   0.00058  -0.02266  -0.02208   1.03004
   D30       -1.03767  -0.00036   0.00072  -0.02087  -0.02015  -1.05783
   D31        1.06674   0.00004   0.00063  -0.02605  -0.02542   1.04132
   D32       -1.01050   0.00002   0.00055  -0.02733  -0.02678  -1.03728
   D33       -3.10029   0.00008   0.00069  -0.02554  -0.02486  -3.12515
   D34        0.91987   0.00014   0.00039  -0.10023  -0.09985   0.82002
   D35       -1.20100  -0.00006   0.00019  -0.09431  -0.09410  -1.29510
   D36        3.00294   0.00003   0.00029  -0.08854  -0.08824   2.91470
   D37       -3.12685   0.00012   0.00051  -0.10438  -0.10388   3.05245
   D38        1.03546  -0.00008   0.00031  -0.09846  -0.09813   0.93733
   D39       -1.04378   0.00001   0.00041  -0.09269  -0.09228  -1.13605
   D40       -1.07553   0.00001   0.00065  -0.10158  -0.10095  -1.17648
   D41        3.08679  -0.00019   0.00045  -0.09566  -0.09520   2.99159
   D42        1.00754  -0.00011   0.00055  -0.08989  -0.08934   0.91820
   D43        3.10024  -0.00013  -0.00003   0.00055   0.00051   3.10075
   D44       -0.01286   0.00040   0.00102   0.00417   0.00520  -0.00766
   D45        1.13102   0.00092   0.01173   0.32666   0.34322   1.47423
   D46       -1.02156   0.00096   0.00980   0.36833   0.37482  -0.64674
   D47       -3.03934   0.00008   0.00926   0.34135   0.35310  -2.68624
   D48       -2.56216   0.00072  -0.01407   0.09562   0.07676  -2.48540
   D49        1.58156   0.00145  -0.01007   0.04912   0.03324   1.61480
   D50       -0.44601   0.00003  -0.01042   0.04833   0.03642  -0.40959
   D51        1.49353   0.00064  -0.01500   0.14206   0.13004   1.62356
   D52       -0.64593   0.00137  -0.01100   0.09556   0.08651  -0.55942
   D53       -2.67351  -0.00005  -0.01134   0.09477   0.08970  -2.58381
   D54       -0.49790   0.00002  -0.01579   0.08622   0.06831  -0.42959
   D55       -2.63736   0.00075  -0.01179   0.03972   0.02479  -2.61257
   D56        1.61825  -0.00067  -0.01214   0.03893   0.02798   1.64622
   D57        2.51992   0.00042  -0.02512  -0.25747  -0.28038   2.23954
   D58        0.40039   0.00085  -0.02080  -0.26827  -0.28540   0.11500
   D59       -1.58320   0.00015  -0.02188  -0.28529  -0.30773  -1.89094
   D60       -0.95095  -0.00003   0.00003   0.02963   0.02966  -0.92129
   D61       -3.01725   0.00001   0.00007   0.02782   0.02791  -2.98934
   D62        1.11807   0.00000  -0.00001   0.02914   0.02912   1.14719
   D63       -3.08868  -0.00002   0.00035   0.03558   0.03593  -3.05275
   D64        1.12820   0.00003   0.00039   0.03377   0.03418   1.16238
   D65       -1.01965   0.00002   0.00032   0.03509   0.03538  -0.98427
   D66        1.12640   0.00001   0.00033   0.03320   0.03353   1.15993
   D67       -0.93990   0.00006   0.00036   0.03140   0.03178  -0.90812
   D68       -3.08776   0.00005   0.00029   0.03271   0.03299  -3.05477
   D69       -3.08895  -0.00007  -0.00072  -0.00482  -0.00553  -3.09448
   D70        1.07776  -0.00009  -0.00082  -0.00765  -0.00847   1.06929
   D71       -1.02318  -0.00002  -0.00068  -0.00651  -0.00719  -1.03037
   D72       -1.03194   0.00004  -0.00048  -0.00047  -0.00094  -1.03287
   D73        3.13477   0.00001  -0.00059  -0.00330  -0.00388   3.13089
   D74        1.03382   0.00008  -0.00044  -0.00216  -0.00259   1.03123
   D75        1.12109  -0.00005  -0.00083  -0.01436  -0.01519   1.10590
   D76       -0.99538  -0.00008  -0.00093  -0.01719  -0.01813  -1.01352
   D77       -3.09633  -0.00001  -0.00078  -0.01605  -0.01685  -3.11318
   D78        1.44097  -0.00209  -0.00176  -0.06401  -0.06580   1.37517
   D79       -0.73560   0.00193  -0.00317  -0.06251  -0.06569  -0.80129
   D80       -2.75866  -0.00019  -0.00197  -0.07323  -0.07518  -2.83384
   D81       -0.63022  -0.00218  -0.00187  -0.06396  -0.06586  -0.69608
   D82       -2.80679   0.00183  -0.00329  -0.06245  -0.06574  -2.87254
   D83        1.45334  -0.00028  -0.00208  -0.07317  -0.07524   1.37810
   D84       -2.75802  -0.00219  -0.00176  -0.05665  -0.05842  -2.81644
   D85        1.34859   0.00182  -0.00318  -0.05514  -0.05830   1.29029
   D86       -0.67446  -0.00029  -0.00197  -0.06587  -0.06780  -0.74226
   D87       -3.08341  -0.00028  -0.00052  -0.01267  -0.01319  -3.09660
   D88        0.01078   0.00007  -0.00073  -0.00291  -0.00364   0.00714
   D89       -2.65509   0.00089   0.00509  -0.05754  -0.05263  -2.70772
   D90       -0.60892  -0.00052  -0.00042  -0.02434  -0.02507  -0.63399
   D91        1.43801   0.00061   0.00023  -0.02290  -0.02220   1.41581
   D92       -0.39635   0.00238   0.00651  -0.04872  -0.04238  -0.43873
   D93        1.64983   0.00097   0.00100  -0.01552  -0.01482   1.63501
   D94       -2.58643   0.00210   0.00165  -0.01408  -0.01195  -2.59838
   D95        1.52676   0.00035   0.00502  -0.04476  -0.03991   1.48685
   D96       -2.71025  -0.00106  -0.00049  -0.01156  -0.01235  -2.72260
   D97       -0.66332   0.00008   0.00016  -0.01012  -0.00948  -0.67280
   D98       -0.57810   0.00046   0.00302   0.02250   0.02550  -0.55261
   D99        2.61067  -0.00009   0.00324   0.01277   0.01598   2.62665
   D100      -2.83248  -0.00096   0.00186   0.02600   0.02785  -2.80463
   D101       0.35630  -0.00152   0.00207   0.01627   0.01833   0.37463
   D102       1.49177   0.00092   0.00265   0.02552   0.02820   1.51998
   D103      -1.60263   0.00037   0.00286   0.01579   0.01869  -1.58395
         Item               Value     Threshold  Converged?
 Maximum Force            0.008778     0.000450     NO 
 RMS     Force            0.001652     0.000300     NO 
 Maximum Displacement     1.411080     0.001800     NO 
 RMS     Displacement     0.302575     0.001200     NO 
 Predicted change in Energy=-1.962182D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 01:33:59 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.923319   -0.439024    0.470399
      2          6           0       -4.099368   -0.867043   -0.432506
      3          6           0       -5.428898   -0.270084    0.014472
      4          1           0       -5.625061   -0.490232    1.059666
      5          1           0       -6.234048   -0.698654   -0.573547
      6          1           0       -5.451929    0.805221   -0.119405
      7          6           0       -3.835861   -0.602434   -1.914118
      8          1           0       -2.855331   -0.938308   -2.245135
      9          1           0       -3.912643    0.456932   -2.138695
     10          1           0       -4.575297   -1.120274   -2.515093
     11          6           0       -2.331807    0.918216    0.153978
     12          8           0       -1.132299    1.109918    0.107427
     13          7           0       -1.816180   -1.416906    0.461954
     14          1           0       -1.961585   -2.107083    1.181669
     15          1           0       -1.804533   -1.925530   -0.410735
     16         29           0       -0.065038   -0.460381    0.733972
     17          1           0        4.428952   -0.077817    0.898705
     18          1           0        3.615829    2.236794    1.187757
     19          1           0        3.721166    2.514665   -0.546937
     20          6           0        4.138971    1.948900    0.283193
     21          6           0        4.086460    0.446430    0.008697
     22          1           0        4.730288    0.672437   -2.042557
     23          6           0        5.025304    0.121472   -1.152408
     24          1           0        5.045268   -0.931645   -1.394147
     25          8           0        3.357636   -2.274173   -0.556783
     26          6           0        2.641051   -0.005041   -0.288945
     27          1           0        5.173049    2.253310    0.401645
     28          7           0        1.608641    0.632913    0.551294
     29          6           0        2.372211   -1.497317   -0.223290
     30          8           0        1.282452   -1.934767    0.085279
     31          1           0        3.082206   -3.194442   -0.523141
     32          1           0        6.034351    0.426421   -0.895623
     33         17           0       -0.209156   -0.426635    3.106826
     34          1           0       -4.164208   -1.941720   -0.282437
     35          1           0       -3.272014   -0.358541    1.496320
     36          8           0       -3.196298    1.868358   -0.025481
     37          1           0       -2.749091    2.704153   -0.185406
     38          1           0        2.409788    0.258010   -1.320413
     39          1           0        1.947211    0.773440    1.491672
     40          1           0        1.390840    1.545884    0.182726
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543221   0.000000
     3  C    2.552320   1.524401   0.000000
     4  H    2.765731   2.167095   1.085990   0.000000
     5  H    3.481114   2.145951   1.085221   1.755474   0.000000
     6  H    2.879216   2.173458   1.083851   1.760222   1.754876
     7  C    2.558389   1.527949   2.523427   3.472350   2.749125
     8  H    2.761889   2.199620   3.489355   4.335191   3.777217
     9  H    2.930677   2.167684   2.731979   3.749534   3.028859
    10  H    3.479410   2.151232   2.801813   3.778605   2.588207
    11  C    1.513972   2.579803   3.320164   3.694525   4.286145
    12  O    2.395563   3.606023   4.513736   4.863348   5.455502
    13  N    1.477186   2.513037   3.816697   3.965294   4.594094
    14  H    2.052622   2.951843   4.093797   4.006263   4.828912
    15  H    2.058585   2.527278   4.007159   4.338039   4.599166
    16  Cu   2.870487   4.219226   5.415246   5.569634   6.310552
    17  H    7.373588   8.667597   9.899295  10.063755  10.782046
    18  H    7.101765   8.472504   9.458759   9.635722  10.427805
    19  H    7.342236   8.521138   9.580901   9.947991  10.460994
    20  C    7.457423   8.735673   9.825488  10.093988  10.739788
    21  C    7.080551   8.302268   9.542299   9.813028  10.400149
    22  H    8.131911   9.106321  10.408111  10.872388  11.146952
    23  C    8.131928   9.206251  10.526408  10.894848  11.304012
    24  H    8.198633   9.195287  10.589146  10.957735  11.311526
    25  O    6.623689   7.589623   9.030276   9.299688   9.720233
    26  C    5.632686   6.796831   8.079999   8.389444   8.906709
    27  H    8.532559   9.818866  10.904985  11.160609  11.823153
    28  N    4.657708   5.983234   7.115513   7.338006   8.034058
    29  C    5.444614   6.505563   7.900629   8.161896   8.650331
    30  O    4.480410   5.511091   6.915085   7.123893   7.645901
    31  H    6.681749   7.549834   9.015530   9.253892   9.644899
    32  H    9.102464  10.226426  11.520393  11.857710  12.324087
    33  Cl   3.783858   5.277744   6.069009   5.790245   7.065300
    34  H    2.089177   1.087040   2.117065   2.458078   2.431912
    35  H    1.086545   2.159505   2.618368   2.396840   3.629555
    36  O    2.375800   2.909230   3.091768   3.555191   4.014704
    37  H    3.215587   3.825931   4.008416   4.474986   4.886171
    38  H    5.668765   6.665076   7.969053   8.413290   8.728626
    39  H    5.122024   6.553988   7.594606   7.689135   8.565348
    40  H    4.757582   6.028525   7.059383   7.357830   7.984286
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.795382   0.000000
     8  H    3.781659   1.088036   0.000000
     9  H    2.562857   1.085627   1.753834   0.000000
    10  H    3.196143   1.084479   1.750507   1.751675   0.000000
    11  C    3.134113   2.975159   3.078393   2.822795   4.038889
    12  O    4.336300   3.785240   3.563512   3.633424   4.868840
    13  N    4.300523   3.223072   2.938915   3.830118   4.069831
    14  H    4.728299   3.919282   3.729316   4.626620   4.633716
    15  H    4.565673   2.852549   2.333196   3.620234   3.571259
    16  Cu   5.598982   4.609953   4.109650   4.888532   5.597707
    17  H    9.972368   8.746103   7.980285   8.893478   9.685929
    18  H    9.272665   8.556315   7.983854   8.420872   9.595601
    19  H    9.340806   8.288192   7.619528   8.064923   9.269181
    20  C    9.667236   8.656524   7.978011   8.539320   9.653429
    21  C    9.545995   8.219519   7.428709   8.282333   9.156971
    22  H   10.363092   8.661449   7.757393   8.646151   9.488467
    23  C   10.550214   8.923255   8.026306   8.998455   9.776010
    24  H   10.716007   8.902426   7.946300   9.095420   9.687485
    25  O    9.342505   7.508893   6.575410   7.925802   8.252144
    26  C    8.135207   6.704360   5.908289   6.825386   7.633817
    27  H   10.735857   9.730287   9.035859   9.603650  10.720013
    28  N    7.094447   6.103026   5.496889   6.144231   7.121620
    29  C    8.156571   6.496143   5.632721   6.854725   7.325462
    30  O    7.273329   5.654187   4.852319   6.136391   6.460538
    31  H    9.433544   7.517511   6.581013   8.054219   8.179694
    32  H   11.518708   9.975818   9.094509  10.024412  10.843411
    33  Cl   6.277954   6.196271   5.992290   6.481666   7.151944
    34  H    3.038172   2.136324   2.563625   3.043437   2.414232
    35  H    2.952447   3.465328   3.808968   3.780044   4.286049
    36  O    2.495387   3.175028   3.594509   2.640255   4.126951
    37  H    3.303882   3.886261   4.185844   3.196747   4.836188
    38  H    7.971729   6.332533   5.477934   6.378267   7.219304
    39  H    7.572573   6.851011   6.321251   6.900553   7.885647
    40  H    6.889366   6.027473   5.485954   5.890819   7.069754
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.215622   0.000000
    13  N    2.411124   2.641633   0.000000
    14  H    3.216465   3.491533   1.007708   0.000000
    15  H    2.946830   3.151878   1.010158   1.610396   0.000000
    16  Cu   2.715726   1.999361   2.013811   2.551265   2.546146
    17  H    6.874196   5.741458   6.401998   6.710958   6.632120
    18  H    6.179136   4.998168   6.586580   7.069431   7.018579
    19  H    6.299080   5.094862   6.865662   7.526107   7.089939
    20  C    6.553623   5.340512   6.842837   7.380720   7.128673
    21  C    6.437223   5.261693   6.206337   6.668969   6.364426
    22  H    7.399889   6.259692   7.313971   7.931111   7.219153
    23  C    7.514555   6.362412   7.195740   7.696167   7.168471
    24  H    7.761438   6.677203   7.124609   7.557279   6.991043
    25  O    6.562491   5.661516   5.342387   5.598593   5.175990
    26  C    5.077195   3.954543   4.735411   5.269302   4.844206
    27  H    7.626709   6.414930   7.894520   8.397885   8.173697
    28  N    3.970691   2.817321   3.992385   4.544388   4.372743
    29  C    5.301408   4.380484   4.244837   4.596467   4.202820
    30  O    4.605117   3.886080   3.164109   3.428635   3.126595
    31  H    6.832568   6.056994   5.303228   5.434018   5.050049
    32  H    8.446072   7.268710   8.177512   8.641109   8.198469
    33  Cl   3.877317   3.494221   3.249386   3.098572   4.143085
    34  H    3.424527   4.319370   2.518488   2.650000   2.363215
    35  H    2.077494   2.943429   2.075934   2.207629   2.871552
    36  O    1.297042   2.202950   3.596564   4.334265   4.059435
    37  H    1.865175   2.289400   4.274637   5.063304   4.730425
    38  H    5.009235   3.912909   4.882723   5.564439   4.832791
    39  H    4.485575   3.393042   4.474488   4.865408   4.997917
    40  H    3.775301   2.561634   4.375052   5.057748   4.755347
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.513251   0.000000
    18  H    4.585789   2.470252   0.000000
    19  H    4.982666   3.051525   1.759963   0.000000
    20  C    4.866366   2.137879   1.083880   1.088010   0.000000
    21  C    4.310831   1.088232   2.194785   2.172502   1.528241
    22  H    5.655753   3.050361   3.758212   2.578567   2.718110
    23  C    5.459722   2.145324   3.455080   2.791907   2.487173
    24  H    5.555736   2.523100   4.329957   3.787884   3.454328
    25  O    4.082963   2.844317   4.843439   4.802626   4.376115
    26  C    2.928585   2.147650   2.855988   2.753566   2.527645
    27  H    5.908647   2.496978   1.744471   1.753876   1.084442
    28  N    2.007452   2.929162   2.646947   3.034775   2.864659
    29  C    2.816340   2.739349   4.181056   4.245047   3.905685
    30  O    2.100082   3.743045   4.905306   5.113166   4.825115
    31  H    4.354373   3.680858   5.719287   5.744801   5.312334
    32  H    6.375307   2.459913   3.669764   3.135789   2.701854
    33  Cl   2.377466   5.148740   5.040555   6.119531   5.702830
    34  H    4.475561   8.871957   8.952677   9.061371   9.186927
    35  H    3.297914   7.729219   7.367045   7.831652   7.856122
    36  O    3.975498   7.923771   6.929125   6.967132   7.342202
    37  H    4.250138   7.774250   6.528109   6.483119   6.945170
    38  H    3.295656   3.018987   3.414826   2.722218   2.901850
    39  H    2.479026   2.689849   2.240102   3.214764   2.765129
    40  H    2.539400   3.518402   2.537325   2.627044   2.779341
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.161767   0.000000
    23  C    1.528133   1.087641   0.000000
    24  H    2.187778   1.758616   1.080691   0.000000
    25  O    2.872739   3.574102   2.979094   2.313365   0.000000
    26  C    1.543251   2.810523   2.538944   2.803627   2.394616
    27  H    2.144737   2.944371   2.642279   3.658570   4.971157
    28  N    2.543379   4.058855   3.851981   4.247704   3.569029
    29  C    2.602042   3.684846   3.243862   2.972562   1.298378
    30  O    3.679460   4.817963   4.446226   4.165782   2.198597
    31  H    3.814096   4.469626   3.894470   3.119697   0.961191
    32  H    2.147667   1.754013   1.084946   1.752471   3.817436
    33  Cl   5.367771   7.219571   6.770603   6.937057   5.436675
    34  H    8.594274   9.436307   9.458369   9.331162   7.534184
    35  H    7.550373   8.810414   8.723053   8.823855   7.199801
    36  O    7.420351   8.266171   8.480348   8.811167   7.771544
    37  H    7.201371   7.969817   8.249033   8.685166   7.887570
    38  H    2.147851   2.465352   2.624460   2.892485   2.809536
    39  H    2.623459   4.499610   4.109851   4.564342   3.933625
    40  H    2.916411   4.106909   4.125634   4.688232   4.359816
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.462380   0.000000
    28  N    1.476096   3.918302   0.000000
    29  C    1.517720   4.722546   2.391841   0.000000
    30  O    2.389493   5.725104   2.629933   1.214146   0.000000
    31  H    3.228272   5.908033   4.239628   1.863930   2.279488
    32  H    3.474004   2.400472   4.660807   4.190951   5.396102
    33  Cl   4.453390   6.593045   3.310253   4.347354   3.691762
    34  H    7.075473  10.259172   6.375706   6.551776   5.459063
    35  H    6.186798   8.907253   5.069205   6.009255   5.021821
    36  O    6.136259   8.389076   4.994640   6.509623   5.876668
    37  H    6.033580   7.956645   4.880839   6.624313   6.151926
    38  H    1.089313   3.818680   2.070188   2.070330   2.838155
    39  H    2.063503   3.712709   1.009302   2.877161   3.123176
    40  H    2.047162   3.854021   1.008363   3.223199   3.483702
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.686635   0.000000
    33  Cl   5.627653   7.465164   0.000000
    34  H    7.357837  10.487835   5.424484   0.000000
    35  H    7.245457   9.640849   3.461136   2.542920   0.000000
    36  O    8.080793   9.383027   4.899118   3.939488   2.698275
    37  H    8.301295   9.101721   5.204988   4.857582   3.532952
    38  H    3.606551   3.653253   5.189225   7.009538   6.371577
    39  H    4.592577   4.745979   2.949376   6.918742   5.340572
    40  H    5.082289   4.896757   3.873136   6.575585   5.205245
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961313   0.000000
    38  H    5.974803   5.821159   0.000000
    39  H    5.473233   5.347476   2.896113   0.000000
    40  H    4.603170   4.314642   2.226276   1.618505   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 4.47D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.883025    0.026541    0.249695
      2          6           0       -4.054223   -0.975638    0.175787
      3          6           0       -5.382936   -0.301593   -0.146678
      4          1           0       -5.590324    0.506979    0.547998
      5          1           0       -6.186121   -1.026691   -0.064022
      6          1           0       -5.396154    0.099704   -1.153415
      7          6           0       -3.775182   -2.144781   -0.767542
      8          1           0       -2.794407   -2.592741   -0.621818
      9          1           0       -3.841452   -1.830841   -1.804671
     10          1           0       -4.513255   -2.924018   -0.612190
     11          6           0       -2.277836    0.406438   -1.085046
     12          8           0       -1.076460    0.463030   -1.261768
     13          7           0       -1.783710   -0.448004    1.114792
     14          1           0       -1.941149   -0.151050    2.064795
     15          1           0       -1.768216   -1.457740    1.139575
     16         29           0       -0.027515    0.258808    0.428039
     17          1           0        4.467712    0.606006    0.223514
     18          1           0        3.670534    1.972320   -1.673810
     19          1           0        3.793816    0.587234   -2.752611
     20          6           0        4.199538    1.043221   -1.851927
     21          6           0        4.137508    0.077850   -0.668824
     22          1           0        4.801698   -1.607348   -1.848736
     23          6           0        5.084215   -1.092150   -0.933467
     24          1           0        5.097949   -1.811788   -0.127350
     25          8           0        3.392113   -1.732737    1.433269
     26          6           0        2.691294   -0.406549   -0.433351
     27          1           0        5.234901    1.298039   -2.049681
     28          7           0        1.656440    0.632970   -0.598685
     29          6           0        2.409947   -1.069924    0.902408
     30          8           0        1.313971   -1.015081    1.422006
     31          1           0        3.109039   -2.148278    2.252466
     32          1           0        6.093297   -0.715999   -1.065264
     33         17           0       -0.192871    2.353052    1.541207
     34          1           0       -4.129011   -1.362809    1.188783
     35          1           0       -3.240355    0.962616    0.670005
     36          8           0       -3.133039    0.703997   -2.013703
     37          1           0       -2.677732    0.968874   -2.817854
     38          1           0        2.471506   -1.184152   -1.163851
     39          1           0        1.987581    1.525882   -0.264406
     40          1           0        1.449298    0.749590   -1.578628
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5914135      0.1677734      0.1657509
 Leave Link  202 at Sat Jul 24 01:33:59 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2151.5573597395 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2729
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.98D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     162
 GePol: Fraction of low-weight points (<1% of avg)   =       5.94%
 GePol: Cavity surface area                          =    371.192 Ang**2
 GePol: Cavity volume                                =    400.417 Ang**3
 Leave Link  301 at Sat Jul 24 01:33:59 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.89D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   588   588   588   588   588 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sat Jul 24 01:34:02 2021, MaxMem=  4294967296 cpu:        39.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 01:34:03 2021, MaxMem=  4294967296 cpu:         4.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.992630    0.121185   -0.000444    0.000734 Ang=  13.92 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75154488364    
 Leave Link  401 at Sat Jul 24 01:34:11 2021, MaxMem=  4294967296 cpu:       121.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22342323.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.10D-15 for    505.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.52D-15 for   1941    505.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.33D-15 for   1535.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.93D-10 for   1958   1955.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.18D-14 for    505.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.09D-14 for   1941    505.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for     84.
 Iteration    2 A^-1*A deviation from orthogonality  is 9.56D-16 for   2722    547.
 E= -2904.83531250607    
 DIIS: error= 8.20D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.83531250607     IErMin= 1 ErrMin= 8.20D-03
 ErrMax= 8.20D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-01 BMatP= 7.29D-01
 IDIUse=3 WtCom= 9.18D-01 WtEn= 8.20D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.461 Goal=   None    Shift=    0.000
 Gap=     0.460 Goal=   None    Shift=    0.000
 GapD=    0.460 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.27D-03 MaxDP=5.56D-01              OVMax= 7.42D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.19D-03    CP:  9.60D-01
 E= -2905.08712115478     Delta-E=       -0.251808648706 Rises=F Damp=F
 DIIS: error= 1.85D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.08712115478     IErMin= 2 ErrMin= 1.85D-03
 ErrMax= 1.85D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-02 BMatP= 7.29D-01
 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.85D-02
 Coeff-Com: -0.976D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.958D-01 0.110D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.57D-04 MaxDP=1.03D-01 DE=-2.52D-01 OVMax= 2.24D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.15D-04    CP:  9.57D-01  1.05D+00
 E= -2905.09556957308     Delta-E=       -0.008448418302 Rises=F Damp=F
 DIIS: error= 1.85D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09556957308     IErMin= 3 ErrMin= 1.85D-03
 ErrMax= 1.85D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-02 BMatP= 2.05D-02
 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.85D-02
 Coeff-Com: -0.589D-01 0.500D+00 0.559D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.578D-01 0.491D+00 0.567D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.94D-04 MaxDP=2.43D-02 DE=-8.45D-03 OVMax= 8.82D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.69D-04    CP:  9.55D-01  1.06D+00  9.31D-01
 E= -2905.09718119571     Delta-E=       -0.001611622634 Rises=F Damp=F
 DIIS: error= 1.01D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09718119571     IErMin= 4 ErrMin= 1.01D-03
 ErrMax= 1.01D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-03 BMatP= 1.09D-02
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02
 Coeff-Com: -0.629D-02-0.250D-02 0.267D+00 0.742D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.623D-02-0.247D-02 0.265D+00 0.744D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.59D-04 MaxDP=3.15D-02 DE=-1.61D-03 OVMax= 8.28D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.14D-04    CP:  9.58D-01  1.06D+00  1.03D+00  1.09D+00
 E= -2905.09772963637     Delta-E=       -0.000548440658 Rises=F Damp=F
 DIIS: error= 9.36D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09772963637     IErMin= 5 ErrMin= 9.36D-04
 ErrMax= 9.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-04 BMatP= 1.84D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.36D-03
 Coeff-Com:  0.219D-02-0.471D-01 0.709D-01 0.376D+00 0.598D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.217D-02-0.466D-01 0.702D-01 0.373D+00 0.602D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.43D-05 MaxDP=6.84D-03 DE=-5.48D-04 OVMax= 6.22D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.74D-05    CP:  9.58D-01  1.06D+00  1.04D+00  1.12D+00  9.11D-01
 E= -2905.09799588114     Delta-E=       -0.000266244774 Rises=F Damp=F
 DIIS: error= 8.55D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09799588114     IErMin= 6 ErrMin= 8.55D-04
 ErrMax= 8.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 4.40D-04
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.55D-03
 Coeff-Com:  0.248D-02-0.194D-01-0.350D-01-0.331D-01 0.239D+00 0.846D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.246D-02-0.192D-01-0.347D-01-0.328D-01 0.237D+00 0.847D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.57D-05 MaxDP=5.35D-03 DE=-2.66D-04 OVMax= 8.25D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.73D-05    CP:  9.57D-01  1.06D+00  1.06D+00  1.18D+00  9.91D-01
                    CP:  1.79D+00
 E= -2905.09830000821     Delta-E=       -0.000304127064 Rises=F Damp=F
 DIIS: error= 7.84D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09830000821     IErMin= 7 ErrMin= 7.84D-04
 ErrMax= 7.84D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-04 BMatP= 2.12D-04
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.84D-03
 Coeff-Com: -0.188D-02 0.460D-01-0.812D-01-0.405D+00-0.454D+00 0.208D+00
 Coeff-Com:  0.169D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.186D-02 0.457D-01-0.806D-01-0.402D+00-0.450D+00 0.206D+00
 Coeff:      0.168D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.02D-05 MaxDP=8.50D-03 DE=-3.04D-04 OVMax= 2.13D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.73D-05    CP:  9.57D-01  1.06D+00  1.08D+00  1.26D+00  1.27D+00
                    CP:  3.00D+00  2.41D+00
 E= -2905.09890722801     Delta-E=       -0.000607219798 Rises=F Damp=F
 DIIS: error= 5.72D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09890722801     IErMin= 8 ErrMin= 5.72D-04
 ErrMax= 5.72D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 1.57D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.72D-03
 Coeff-Com: -0.348D-02 0.423D-01 0.799D-02-0.122D+00-0.400D+00-0.975D+00
 Coeff-Com:  0.843D+00 0.161D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.346D-02 0.421D-01 0.794D-02-0.121D+00-0.398D+00-0.970D+00
 Coeff:      0.838D+00 0.160D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.32D-04 MaxDP=1.22D-02 DE=-6.07D-04 OVMax= 3.33D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.21D-05    CP:  9.57D-01  1.06D+00  1.11D+00  1.33D+00  1.75D+00
                    CP:  3.00D+00  3.00D+00  2.94D+00
 E= -2905.09947780522     Delta-E=       -0.000570577212 Rises=F Damp=F
 DIIS: error= 2.80D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09947780522     IErMin= 9 ErrMin= 2.80D-04
 ErrMax= 2.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-05 BMatP= 1.00D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03
 Coeff-Com: -0.869D-03-0.210D-03 0.302D-01 0.121D+00 0.415D-01-0.405D+00
 Coeff-Com: -0.425D+00 0.639D+00 0.100D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.866D-03-0.209D-03 0.301D-01 0.121D+00 0.413D-01-0.404D+00
 Coeff:     -0.424D+00 0.637D+00 0.100D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.36D-05 MaxDP=1.04D-02 DE=-5.71D-04 OVMax= 1.53D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.53D-05    CP:  9.57D-01  1.06D+00  1.12D+00  1.33D+00  1.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.46D+00
 E= -2905.09962075941     Delta-E=       -0.000142954191 Rises=F Damp=F
 DIIS: error= 1.44D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09962075941     IErMin=10 ErrMin= 1.44D-04
 ErrMax= 1.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 4.07D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03
 Coeff-Com:  0.730D-03-0.102D-01-0.379D-02 0.507D-01 0.556D-01 0.258D+00
 Coeff-Com: -0.308D+00-0.314D+00-0.100D+00 0.137D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.728D-03-0.102D-01-0.378D-02 0.507D-01 0.555D-01 0.258D+00
 Coeff:     -0.308D+00-0.313D+00-0.998D-01 0.137D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.83D-05 MaxDP=8.83D-03 DE=-1.43D-04 OVMax= 1.02D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.25D-05    CP:  9.56D-01  1.06D+00  1.12D+00  1.35D+00  1.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.70D+00  1.82D+00
 E= -2905.09967505110     Delta-E=       -0.000054291690 Rises=F Damp=F
 DIIS: error= 5.55D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09967505110     IErMin=11 ErrMin= 5.55D-05
 ErrMax= 5.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 1.54D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.862D-04 0.380D-02-0.777D-02-0.378D-01-0.720D-01 0.348D-01
 Coeff-Com:  0.163D+00-0.842D-01-0.380D+00 0.256D+00 0.112D+01
 Coeff:     -0.862D-04 0.380D-02-0.777D-02-0.378D-01-0.720D-01 0.348D-01
 Coeff:      0.163D+00-0.842D-01-0.380D+00 0.256D+00 0.112D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.89D-05 MaxDP=3.83D-03 DE=-5.43D-05 OVMax= 7.10D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.51D-06    CP:  9.55D-01  1.06D+00  1.12D+00  1.38D+00  1.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.89D+00  2.26D+00
                    CP:  1.34D+00
 E= -2905.09968941785     Delta-E=       -0.000014366748 Rises=F Damp=F
 DIIS: error= 3.16D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09968941785     IErMin=12 ErrMin= 3.16D-05
 ErrMax= 3.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 3.74D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-03 0.339D-02-0.290D-02-0.266D-01-0.286D-01-0.295D-01
 Coeff-Com:  0.133D+00 0.166D-01-0.127D+00-0.155D+00 0.292D+00 0.926D+00
 Coeff:     -0.159D-03 0.339D-02-0.290D-02-0.266D-01-0.286D-01-0.295D-01
 Coeff:      0.133D+00 0.166D-01-0.127D+00-0.155D+00 0.292D+00 0.926D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.12D-06 MaxDP=1.35D-03 DE=-1.44D-05 OVMax= 1.09D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.21D-06    CP:  9.55D-01  1.06D+00  1.12D+00  1.38D+00  1.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.91D+00  2.35D+00
                    CP:  1.53D+00  9.36D-01
 E= -2905.09969115738     Delta-E=       -0.000001739530 Rises=F Damp=F
 DIIS: error= 2.69D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09969115738     IErMin=13 ErrMin= 2.69D-05
 ErrMax= 2.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-07 BMatP= 1.17D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.351D-04-0.837D-05 0.132D-02 0.550D-02 0.824D-02-0.169D-01
 Coeff-Com: -0.160D-01 0.409D-01 0.800D-01-0.143D+00-0.242D+00 0.284D+00
 Coeff-Com:  0.998D+00
 Coeff:     -0.351D-04-0.837D-05 0.132D-02 0.550D-02 0.824D-02-0.169D-01
 Coeff:     -0.160D-01 0.409D-01 0.800D-01-0.143D+00-0.242D+00 0.284D+00
 Coeff:      0.998D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.02D-06 MaxDP=4.41D-04 DE=-1.74D-06 OVMax= 6.90D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.77D-06    CP:  9.55D-01  1.06D+00  1.12D+00  1.38D+00  1.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.92D+00  2.39D+00
                    CP:  1.61D+00  1.19D+00  1.37D+00
 E= -2905.09969228441     Delta-E=       -0.000001127036 Rises=F Damp=F
 DIIS: error= 2.38D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09969228441     IErMin=14 ErrMin= 2.38D-05
 ErrMax= 2.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-07 BMatP= 5.89D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.148D-03-0.314D-02 0.253D-02 0.245D-01 0.254D-01 0.325D-01
 Coeff-Com: -0.121D+00-0.272D-01 0.112D+00 0.134D+00-0.214D+00-0.568D+00
 Coeff-Com: -0.112D+00 0.171D+01
 Coeff:      0.148D-03-0.314D-02 0.253D-02 0.245D-01 0.254D-01 0.325D-01
 Coeff:     -0.121D+00-0.272D-01 0.112D+00 0.134D+00-0.214D+00-0.568D+00
 Coeff:     -0.112D+00 0.171D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.80D-06 MaxDP=3.92D-04 DE=-1.13D-06 OVMax= 1.18D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.11D-06    CP:  9.55D-01  1.06D+00  1.12D+00  1.39D+00  1.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.93D+00  2.40D+00
                    CP:  1.62D+00  1.46D+00  1.76D+00  1.92D+00
 E= -2905.09969364733     Delta-E=       -0.000001362912 Rises=F Damp=F
 DIIS: error= 1.92D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09969364733     IErMin=15 ErrMin= 1.92D-05
 ErrMax= 1.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-07 BMatP= 3.75D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-03-0.168D-02 0.296D-04 0.189D-02 0.168D-01 0.297D-01
 Coeff-Com: -0.229D-01-0.748D-01-0.270D-01 0.188D+00 0.750D-01-0.461D+00
 Coeff-Com: -0.820D+00 0.525D+00 0.157D+01
 Coeff:      0.138D-03-0.168D-02 0.296D-04 0.189D-02 0.168D-01 0.297D-01
 Coeff:     -0.229D-01-0.748D-01-0.270D-01 0.188D+00 0.750D-01-0.461D+00
 Coeff:     -0.820D+00 0.525D+00 0.157D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.73D-06 MaxDP=4.48D-04 DE=-1.36D-06 OVMax= 1.74D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.82D-06    CP:  9.55D-01  1.06D+00  1.12D+00  1.39D+00  1.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.94D+00  2.41D+00
                    CP:  1.65D+00  1.63D+00  2.35D+00  3.00D+00  2.09D+00
 E= -2905.09969487375     Delta-E=       -0.000001226420 Rises=F Damp=F
 DIIS: error= 1.00D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09969487375     IErMin=16 ErrMin= 1.00D-05
 ErrMax= 1.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-08 BMatP= 2.66D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-04 0.862D-03-0.138D-02-0.125D-01-0.209D-02-0.430D-02
 Coeff-Com:  0.530D-01-0.210D-01-0.659D-01 0.983D-02 0.114D+00 0.975D-01
 Coeff-Com: -0.163D+00-0.734D+00 0.477D+00 0.125D+01
 Coeff:     -0.114D-04 0.862D-03-0.138D-02-0.125D-01-0.209D-02-0.430D-02
 Coeff:      0.530D-01-0.210D-01-0.659D-01 0.983D-02 0.114D+00 0.975D-01
 Coeff:     -0.163D+00-0.734D+00 0.477D+00 0.125D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.65D-06 MaxDP=3.19D-04 DE=-1.23D-06 OVMax= 1.30D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.92D-06    CP:  9.55D-01  1.06D+00  1.12D+00  1.39D+00  1.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.95D+00  2.43D+00
                    CP:  1.68D+00  1.72D+00  2.77D+00  3.00D+00  2.77D+00
                    CP:  1.92D+00
 E= -2905.09969529371     Delta-E=       -0.000000419964 Rises=F Damp=F
 DIIS: error= 3.58D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09969529371     IErMin=17 ErrMin= 3.58D-06
 ErrMax= 3.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 8.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.354D-04 0.631D-03-0.514D-03-0.340D-02-0.473D-02-0.673D-02
 Coeff-Com:  0.157D-01 0.109D-01-0.109D-01-0.333D-01 0.207D-01 0.126D+00
 Coeff-Com:  0.157D+00-0.359D+00-0.309D+00 0.458D+00 0.938D+00
 Coeff:     -0.354D-04 0.631D-03-0.514D-03-0.340D-02-0.473D-02-0.673D-02
 Coeff:      0.157D-01 0.109D-01-0.109D-01-0.333D-01 0.207D-01 0.126D+00
 Coeff:      0.157D+00-0.359D+00-0.309D+00 0.458D+00 0.938D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.57D-06 MaxDP=1.61D-04 DE=-4.20D-07 OVMax= 4.64D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.63D-07    CP:  9.55D-01  1.06D+00  1.12D+00  1.39D+00  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.96D+00  2.43D+00
                    CP:  1.69D+00  1.75D+00  2.87D+00  3.00D+00  3.00D+00
                    CP:  2.36D+00  1.26D+00
 E= -2905.09969534663     Delta-E=       -0.000000052924 Rises=F Damp=F
 DIIS: error= 1.36D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09969534663     IErMin=18 ErrMin= 1.36D-06
 ErrMax= 1.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-09 BMatP= 2.00D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-04 0.129D-03 0.638D-05 0.728D-03-0.143D-02-0.227D-02
 Coeff-Com: -0.294D-02 0.882D-02 0.850D-02-0.177D-01-0.159D-01 0.346D-01
 Coeff-Com:  0.113D+00-0.138D-01-0.250D+00-0.385D-01 0.463D+00 0.714D+00
 Coeff:     -0.144D-04 0.129D-03 0.638D-05 0.728D-03-0.143D-02-0.227D-02
 Coeff:     -0.294D-02 0.882D-02 0.850D-02-0.177D-01-0.159D-01 0.346D-01
 Coeff:      0.113D+00-0.138D-01-0.250D+00-0.385D-01 0.463D+00 0.714D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.21D-07 MaxDP=7.75D-05 DE=-5.29D-08 OVMax= 1.05D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.35D-07    CP:  9.55D-01  1.06D+00  1.12D+00  1.39D+00  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.96D+00  2.43D+00
                    CP:  1.69D+00  1.75D+00  2.90D+00  3.00D+00  3.00D+00
                    CP:  2.51D+00  1.29D+00  1.36D+00
 E= -2905.09969535089     Delta-E=       -0.000000004252 Rises=F Damp=F
 DIIS: error= 9.51D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09969535089     IErMin=19 ErrMin= 9.51D-07
 ErrMax= 9.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 5.92D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.370D-05-0.964D-04 0.113D-03 0.776D-03 0.915D-03 0.566D-03
 Coeff-Com: -0.352D-02 0.191D-03 0.478D-02 0.286D-03-0.122D-01-0.167D-01
 Coeff-Com:  0.984D-02 0.731D-01-0.172D-01-0.108D+00-0.511D-01 0.207D+00
 Coeff-Com:  0.912D+00
 Coeff:      0.370D-05-0.964D-04 0.113D-03 0.776D-03 0.915D-03 0.566D-03
 Coeff:     -0.352D-02 0.191D-03 0.478D-02 0.286D-03-0.122D-01-0.167D-01
 Coeff:      0.984D-02 0.731D-01-0.172D-01-0.108D+00-0.511D-01 0.207D+00
 Coeff:      0.912D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.86D-07 MaxDP=3.98D-05 DE=-4.25D-09 OVMax= 1.87D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.08D-07    CP:  9.55D-01  1.06D+00  1.12D+00  1.39D+00  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.96D+00  2.43D+00
                    CP:  1.69D+00  1.75D+00  2.91D+00  3.00D+00  3.00D+00
                    CP:  2.56D+00  1.32D+00  1.44D+00  1.12D+00
 E= -2905.09969535157     Delta-E=       -0.000000000688 Rises=F Damp=F
 DIIS: error= 8.57D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09969535157     IErMin=20 ErrMin= 8.57D-07
 ErrMax= 8.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 1.04D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-05-0.302D-04 0.376D-04 0.485D-04 0.240D-03 0.197D-03
 Coeff-Com: -0.178D-03-0.114D-02-0.713D-03 0.353D-02 0.251D-02-0.790D-02
 Coeff-Com: -0.208D-01 0.113D-01 0.416D-01-0.898D-02-0.848D-01-0.848D-01
 Coeff-Com:  0.158D+00 0.992D+00
 Coeff:      0.207D-05-0.302D-04 0.376D-04 0.485D-04 0.240D-03 0.197D-03
 Coeff:     -0.178D-03-0.114D-02-0.713D-03 0.353D-02 0.251D-02-0.790D-02
 Coeff:     -0.208D-01 0.113D-01 0.416D-01-0.898D-02-0.848D-01-0.848D-01
 Coeff:      0.158D+00 0.992D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.59D-08 MaxDP=1.37D-05 DE=-6.88D-10 OVMax= 1.07D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09969535229     Delta-E=       -0.000000000716 Rises=F Damp=F
 DIIS: error= 7.53D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09969535229     IErMin=20 ErrMin= 7.53D-07
 ErrMax= 7.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 2.94D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.291D-04-0.591D-04-0.286D-03-0.316D-03-0.541D-04 0.126D-02
 Coeff-Com: -0.142D-03-0.180D-02-0.254D-03 0.417D-02 0.640D-02-0.156D-02
 Coeff-Com: -0.287D-01 0.269D-02 0.439D-01 0.302D-01-0.749D-01-0.402D+00
 Coeff-Com: -0.130D+00 0.155D+01
 Coeff:      0.291D-04-0.591D-04-0.286D-03-0.316D-03-0.541D-04 0.126D-02
 Coeff:     -0.142D-03-0.180D-02-0.254D-03 0.417D-02 0.640D-02-0.156D-02
 Coeff:     -0.287D-01 0.269D-02 0.439D-01 0.302D-01-0.749D-01-0.402D+00
 Coeff:     -0.130D+00 0.155D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.36D-08 MaxDP=1.88D-05 DE=-7.16D-10 OVMax= 1.47D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.39D-08    CP:  1.00D+00
 E= -2905.09969535265     Delta-E=       -0.000000000366 Rises=F Damp=F
 DIIS: error= 5.84D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09969535265     IErMin=20 ErrMin= 5.84D-07
 ErrMax= 5.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 1.71D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.228D-04 0.569D-04 0.536D-04 0.700D-04-0.302D-03 0.596D-03
 Coeff-Com:  0.110D-02-0.264D-02-0.385D-02 0.377D-02 0.166D-01-0.210D-03
 Coeff-Com: -0.302D-01-0.548D-02 0.534D-01 0.803D-01-0.298D-01-0.759D+00
 Coeff-Com: -0.272D+00 0.195D+01
 Coeff:     -0.228D-04 0.569D-04 0.536D-04 0.700D-04-0.302D-03 0.596D-03
 Coeff:      0.110D-02-0.264D-02-0.385D-02 0.377D-02 0.166D-01-0.210D-03
 Coeff:     -0.302D-01-0.548D-02 0.534D-01 0.803D-01-0.298D-01-0.759D+00
 Coeff:     -0.272D+00 0.195D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.69D-08 MaxDP=1.60D-05 DE=-3.66D-10 OVMax= 2.22D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.77D-08    CP:  1.00D+00  2.09D+00
 E= -2905.09969535321     Delta-E=       -0.000000000557 Rises=F Damp=F
 DIIS: error= 3.50D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09969535321     IErMin=20 ErrMin= 3.50D-07
 ErrMax= 3.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-11 BMatP= 1.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.148D-04-0.422D-04-0.307D-04-0.206D-03 0.164D-03 0.470D-03
 Coeff-Com: -0.917D-04-0.539D-03-0.236D-04 0.999D-03 0.686D-02-0.377D-02
 Coeff-Com: -0.173D-01-0.525D-02 0.521D-01 0.209D+00-0.900D-01-0.916D+00
 Coeff-Com:  0.350D+00 0.141D+01
 Coeff:      0.148D-04-0.422D-04-0.307D-04-0.206D-03 0.164D-03 0.470D-03
 Coeff:     -0.917D-04-0.539D-03-0.236D-04 0.999D-03 0.686D-02-0.377D-02
 Coeff:     -0.173D-01-0.525D-02 0.521D-01 0.209D+00-0.900D-01-0.916D+00
 Coeff:      0.350D+00 0.141D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.42D-08 MaxDP=1.21D-05 DE=-5.57D-10 OVMax= 1.85D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.32D-08    CP:  1.00D+00  2.88D+00  1.85D+00
 E= -2905.09969535352     Delta-E=       -0.000000000308 Rises=F Damp=F
 DIIS: error= 1.54D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09969535352     IErMin=20 ErrMin= 1.54D-07
 ErrMax= 1.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 5.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.468D-04 0.665D-04-0.702D-04-0.209D-03-0.365D-04 0.697D-03
 Coeff-Com:  0.133D-03-0.191D-02-0.263D-02 0.390D-02 0.511D-02-0.330D-02
 Coeff-Com: -0.145D-01-0.155D-01 0.332D-01 0.249D+00 0.654D-02-0.720D+00
 Coeff-Com:  0.172D+00 0.129D+01
 Coeff:      0.468D-04 0.665D-04-0.702D-04-0.209D-03-0.365D-04 0.697D-03
 Coeff:      0.133D-03-0.191D-02-0.263D-02 0.390D-02 0.511D-02-0.330D-02
 Coeff:     -0.145D-01-0.155D-01 0.332D-01 0.249D+00 0.654D-02-0.720D+00
 Coeff:      0.172D+00 0.129D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.65D-08 MaxDP=7.57D-06 DE=-3.08D-10 OVMax= 1.01D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.94D-08    CP:  1.00D+00  3.00D+00  2.38D+00  1.20D+00
 E= -2905.09969535350     Delta-E=        0.000000000019 Rises=F Damp=F
 DIIS: error= 5.11D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09969535352     IErMin=20 ErrMin= 5.11D-08
 ErrMax= 5.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-12 BMatP= 1.61D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.424D-05 0.624D-04-0.111D-03-0.212D-03 0.379D-03 0.483D-03
 Coeff-Com: -0.886D-03-0.174D-02-0.338D-03 0.311D-02 0.381D-02-0.342D-02
 Coeff-Com: -0.210D-01-0.485D-01 0.123D+00 0.242D+00-0.338D+00-0.293D+00
 Coeff-Com:  0.311D+00 0.102D+01
 Coeff:      0.424D-05 0.624D-04-0.111D-03-0.212D-03 0.379D-03 0.483D-03
 Coeff:     -0.886D-03-0.174D-02-0.338D-03 0.311D-02 0.381D-02-0.342D-02
 Coeff:     -0.210D-01-0.485D-01 0.123D+00 0.242D+00-0.338D+00-0.293D+00
 Coeff:      0.311D+00 0.102D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.88D-08 MaxDP=4.17D-06 DE= 1.91D-11 OVMax= 3.38D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.01D-08    CP:  1.00D+00  3.00D+00  2.54D+00  1.33D+00  1.33D+00
 E= -2905.09969535352     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 1.56D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09969535352     IErMin=20 ErrMin= 1.56D-08
 ErrMax= 1.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-13 BMatP= 3.35D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.242D-04-0.859D-06-0.561D-04-0.439D-04 0.951D-04 0.120D-03
 Coeff-Com: -0.548D-04-0.127D-02 0.267D-03 0.256D-02 0.214D-02-0.443D-02
 Coeff-Com: -0.263D-01-0.116D-01 0.897D-01 0.319D-01-0.146D+00-0.153D+00
 Coeff-Com:  0.355D+00 0.861D+00
 Coeff:      0.242D-04-0.859D-06-0.561D-04-0.439D-04 0.951D-04 0.120D-03
 Coeff:     -0.548D-04-0.127D-02 0.267D-03 0.256D-02 0.214D-02-0.443D-02
 Coeff:     -0.263D-01-0.116D-01 0.897D-01 0.319D-01-0.146D+00-0.153D+00
 Coeff:      0.355D+00 0.861D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.35D-09 MaxDP=1.44D-06 DE=-2.00D-11 OVMax= 9.08D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.25D-09    CP:  1.00D+00  3.00D+00  2.57D+00  1.38D+00  1.43D+00
                    CP:  1.35D+00
 E= -2905.09969535360     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 9.68D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09969535360     IErMin=20 ErrMin= 9.68D-09
 ErrMax= 9.68D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-13 BMatP= 9.25D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.217D-04 0.260D-04-0.124D-03-0.860D-04 0.423D-03 0.622D-03
 Coeff-Com: -0.499D-03-0.106D-02-0.286D-03 0.199D-02 0.484D-02 0.370D-02
 Coeff-Com: -0.454D-01-0.286D-01 0.111D+00 0.164D-01-0.112D+00-0.184D+00
 Coeff-Com:  0.157D+00 0.108D+01
 Coeff:      0.217D-04 0.260D-04-0.124D-03-0.860D-04 0.423D-03 0.622D-03
 Coeff:     -0.499D-03-0.106D-02-0.286D-03 0.199D-02 0.484D-02 0.370D-02
 Coeff:     -0.454D-01-0.286D-01 0.111D+00 0.164D-01-0.112D+00-0.184D+00
 Coeff:      0.157D+00 0.108D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.81D-09 MaxDP=1.11D-06 DE=-8.09D-11 OVMax= 3.50D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.84D-09    CP:  1.00D+00  3.00D+00  2.58D+00  1.40D+00  1.50D+00
                    CP:  1.56D+00  1.26D+00
 E= -2905.09969535360     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 5.27D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09969535360     IErMin=20 ErrMin= 5.27D-09
 ErrMax= 5.27D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-14 BMatP= 2.30D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.316D-04-0.361D-04-0.916D-04 0.123D-03 0.243D-03 0.120D-03
 Coeff-Com: -0.324D-03-0.712D-03-0.115D-03 0.244D-02 0.813D-02-0.123D-01
 Coeff-Com: -0.265D-01 0.284D-01 0.253D-01 0.721D-02-0.117D+00-0.148D+00
 Coeff-Com:  0.190D+00 0.104D+01
 Coeff:      0.316D-04-0.361D-04-0.916D-04 0.123D-03 0.243D-03 0.120D-03
 Coeff:     -0.324D-03-0.712D-03-0.115D-03 0.244D-02 0.813D-02-0.123D-01
 Coeff:     -0.265D-01 0.284D-01 0.253D-01 0.721D-02-0.117D+00-0.148D+00
 Coeff:      0.190D+00 0.104D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.30D-09 MaxDP=3.44D-07 DE=-3.64D-12 OVMax= 1.48D-07

 Error on total polarization charges =  0.01743
 SCF Done:  E(UBHandHLYP) =  -2905.09969535     A.U. after   28 cycles
            NFock= 28  Conv=0.23D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.900777965848D+03 PE=-1.117724603118D+04 EE= 3.219811010235D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Sat Jul 24 01:48:22 2021, MaxMem=  4294967296 cpu:     13226.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.98833213D+02


 **** Warning!!: The largest beta MO coefficient is  0.98702059D+02

 Leave Link  801 at Sat Jul 24 01:48:22 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sat Jul 24 01:48:25 2021, MaxMem=  4294967296 cpu:        42.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 01:48:25 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 02:03:05 2021, MaxMem=  4294967296 cpu:     13607.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 1.57D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.46D+01 6.25D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.66D-01 8.13D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.09D-03 5.03D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.27D-05 4.90D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.04D-07 4.67D-05.
    107 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.21D-09 3.50D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.86D-11 4.21D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.24D-13 2.49D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.48D-15 3.61D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.03D-15 1.73D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.86D-15
 Solved reduced A of dimension   870 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.10 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 03:29:03 2021, MaxMem=  4294967296 cpu:     81899.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     271
 Leave Link  701 at Sat Jul 24 03:29:23 2021, MaxMem=  4294967296 cpu:       308.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 03:29:23 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 03:39:17 2021, MaxMem=  4294967296 cpu:      9319.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-2.70688388D-02-3.43063098D+00-1.89133778D+00
 Polarizability= 2.43897281D+02-4.18395762D+00 2.02485021D+02
                -4.28002516D+00-3.12359311D+00 2.04913713D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000026393   -0.000431120   -0.000837135
      2        6           0.000037205    0.000547155   -0.000169088
      3        6           0.000030469   -0.000048888   -0.000048364
      4        1          -0.000120054    0.000003027   -0.000052216
      5        1          -0.000003132    0.000027026   -0.000086814
      6        1           0.000033410    0.000024582    0.000036023
      7        6           0.000103832    0.000162080   -0.000286015
      8        1          -0.000629120   -0.001116345    0.001061916
      9        1          -0.000147368    0.000013432   -0.000033882
     10        1           0.000066230    0.000005551   -0.000081777
     11        6          -0.003038472    0.000079639   -0.000007082
     12        8          -0.008867280    0.006323294   -0.003755691
     13        7           0.000378402    0.000813308   -0.001829702
     14        1          -0.000295571    0.000793043    0.000994761
     15        1           0.000253302    0.000518573   -0.000719954
     16       29           0.007260643   -0.006312502    0.002026712
     17        1          -0.000176435   -0.000026937   -0.000072489
     18        1          -0.000184569   -0.000085465    0.000286086
     19        1           0.000510851   -0.000125973    0.000036660
     20        6          -0.000085873   -0.000137830   -0.000070406
     21        6           0.000061579   -0.000169048   -0.000554659
     22        1          -0.000166635    0.000002983    0.000050526
     23        6           0.000032014    0.000001697    0.000106776
     24        1           0.000053908    0.000002475    0.000055540
     25        8          -0.000263141    0.000022543   -0.000029402
     26        6           0.000020169    0.000411583    0.000142147
     27        1           0.000032307    0.000038849    0.000009008
     28        7           0.004879386   -0.000905511   -0.001483392
     29        6           0.000923335    0.000299514    0.000108103
     30        8          -0.001362242    0.000081402    0.001168393
     31        1           0.000030458   -0.000116575   -0.000073920
     32        1           0.000036956    0.000035318   -0.000011081
     33       17           0.000641681   -0.000240598    0.001987569
     34        1          -0.000081585   -0.000291984   -0.000131481
     35        1          -0.000151585    0.000013321   -0.000159617
     36        8           0.000537768   -0.000178438    0.000541958
     37        1          -0.000182675    0.000428651    0.000022737
     38        1          -0.000067379    0.000143455    0.000071031
     39        1           0.000732602   -0.000315290    0.000394380
     40        1          -0.000806998   -0.000289997    0.001393842
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008867280 RMS     0.001556109
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 03:39:17 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.042117864 RMS     0.004859385
 Search for a local minimum.
 Step number   5 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .48594D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  2.26D-03 DEPred=-1.96D-03 R=-1.15D+00
 Trust test=-1.15D+00 RLast= 1.16D+00 DXMaxT set to 2.12D-01
 ITU= -1  1  1 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.64437.
 Iteration  1 RMS(Cart)=  0.18744412 RMS(Int)=  0.00681354
 Iteration  2 RMS(Cart)=  0.01493555 RMS(Int)=  0.00026266
 Iteration  3 RMS(Cart)=  0.00012442 RMS(Int)=  0.00025809
 Iteration  4 RMS(Cart)=  0.00000023 RMS(Int)=  0.00025809
 ITry= 1 IFail=0 DXMaxC= 9.14D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91626   0.00061   0.00027   0.00000   0.00027   2.91653
    R2        2.86099   0.00212  -0.00024   0.00000  -0.00024   2.86075
    R3        2.79148   0.01295  -0.00271   0.00000  -0.00271   2.78877
    R4        2.05327  -0.00010  -0.00096   0.00000  -0.00096   2.05232
    R5        2.88070   0.00001   0.00004   0.00000   0.00004   2.88074
    R6        2.88741  -0.00092  -0.00292   0.00000  -0.00292   2.88448
    R7        2.05421   0.00028   0.00125   0.00000   0.00125   2.05546
    R8        2.05222  -0.00003   0.00012   0.00000   0.00012   2.05234
    R9        2.05077   0.00004   0.00016   0.00000   0.00016   2.05093
   R10        2.04818   0.00002  -0.00060   0.00000  -0.00060   2.04758
   R11        2.05609  -0.00054  -0.00127   0.00000  -0.00127   2.05482
   R12        2.05154   0.00002   0.00083   0.00000   0.00083   2.05237
   R13        2.04937   0.00000   0.00011   0.00000   0.00011   2.04948
   R14        2.29719  -0.00761  -0.00903   0.00000  -0.00903   2.28816
   R15        2.45105  -0.00013   0.01066   0.00000   0.01066   2.46171
   R16        1.90429   0.00021   0.00141   0.00000   0.00141   1.90571
   R17        1.90892   0.00036   0.00131   0.00000   0.00131   1.91023
   R18        3.80555   0.00768  -0.00760   0.00000  -0.00759   3.79796
   R19        3.79353   0.00273   0.00592   0.00000   0.00591   3.79945
   R20        4.49276   0.00194  -0.07111   0.00000  -0.07111   4.42165
   R21        2.05646  -0.00010  -0.00022   0.00000  -0.00022   2.05625
   R22        2.04824   0.00030   0.00045   0.00000   0.00045   2.04869
   R23        2.05604  -0.00028  -0.00049   0.00000  -0.00049   2.05555
   R24        2.88796  -0.00024  -0.00114   0.00000  -0.00114   2.88682
   R25        2.04930   0.00004   0.00015   0.00000   0.00015   2.04945
   R26        2.88775  -0.00019  -0.00059   0.00000  -0.00059   2.88716
   R27        2.91632  -0.00007   0.00218   0.00000   0.00218   2.91851
   R28        2.05534   0.00001  -0.00015   0.00000  -0.00015   2.05520
   R29        2.04221  -0.00001   0.00063   0.00000   0.00063   2.04284
   R30        2.05025   0.00004   0.00004   0.00000   0.00004   2.05029
   R31        2.45358  -0.00010  -0.00025   0.00000  -0.00025   2.45333
   R32        1.81639   0.00010   0.00026   0.00000   0.00026   1.81665
   R33        2.78942  -0.00129  -0.00013   0.00000  -0.00013   2.78928
   R34        2.86807  -0.00012  -0.00060   0.00000  -0.00060   2.86747
   R35        2.05850  -0.00002  -0.00001   0.00000  -0.00001   2.05850
   R36        1.90730   0.00057   0.00005   0.00000   0.00005   1.90736
   R37        1.90553  -0.00059   0.00027   0.00000   0.00027   1.90580
   R38        2.29440   0.00149   0.00009   0.00000   0.00009   2.29450
   R39        1.81662   0.00028  -0.00094   0.00000  -0.00094   1.81568
    A1        2.00877  -0.01272  -0.00144   0.00000  -0.00143   2.00734
    A2        1.96516  -0.01123  -0.00352   0.00000  -0.00351   1.96164
    A3        1.90542   0.00537   0.00003   0.00000   0.00003   1.90545
    A4        1.87490   0.02529  -0.00148   0.00000  -0.00147   1.87343
    A5        1.83001  -0.00240   0.00844   0.00000   0.00844   1.83845
    A6        1.87021  -0.00330  -0.00130   0.00000  -0.00130   1.86891
    A7        1.96545  -0.00018   0.00214   0.00000   0.00214   1.96759
    A8        1.96912   0.00014  -0.00341   0.00000  -0.00341   1.96571
    A9        1.81201   0.00015   0.00256   0.00000   0.00257   1.81458
   A10        1.94649   0.00032   0.00299   0.00000   0.00298   1.94947
   A11        1.86988   0.00008  -0.00134   0.00000  -0.00134   1.86854
   A12        1.89164  -0.00055  -0.00320   0.00000  -0.00320   1.88844
   A13        1.93945   0.00018   0.00010   0.00000   0.00010   1.93954
   A14        1.91087  -0.00007  -0.00071   0.00000  -0.00071   1.91016
   A15        1.95070  -0.00005   0.00117   0.00000   0.00117   1.95187
   A16        1.88327  -0.00004  -0.00039   0.00000  -0.00039   1.88288
   A17        1.89248  -0.00005  -0.00097   0.00000  -0.00097   1.89150
   A18        1.88505   0.00002   0.00077   0.00000   0.00077   1.88582
   A19        1.97900  -0.00183  -0.00922   0.00000  -0.00922   1.96978
   A20        1.93626   0.00048   0.00380   0.00000   0.00380   1.94006
   A21        1.91460   0.00030   0.00233   0.00000   0.00234   1.91694
   A22        1.87762   0.00095   0.00576   0.00000   0.00575   1.88337
   A23        1.87388   0.00031  -0.00240   0.00000  -0.00239   1.87149
   A24        1.87873  -0.00013  -0.00008   0.00000  -0.00007   1.87866
   A25        2.13518   0.01274   0.00677   0.00000   0.00677   2.14195
   A26        2.01000  -0.00628  -0.01126   0.00000  -0.01126   1.99874
   A27        2.13750  -0.00643   0.00458   0.00000   0.00458   2.14208
   A28        1.91895  -0.01606  -0.00759   0.00000  -0.00854   1.91042
   A29        1.92506  -0.01318  -0.01124   0.00000  -0.01110   1.91395
   A30        1.91402   0.04212   0.03892   0.00000   0.03842   1.95244
   A31        1.84817   0.00914  -0.00065   0.00000   0.00008   1.84824
   A32        1.93298  -0.01512   0.00394   0.00000   0.00444   1.93742
   A33        1.92392  -0.00886  -0.02591   0.00000  -0.02554   1.89837
   A34        1.65976   0.00017   0.01162   0.00000   0.01115   1.67090
   A35        1.70483  -0.00191  -0.02911   0.00000  -0.02953   1.67530
   A36        1.88945   0.00020   0.00190   0.00000   0.00191   1.89136
   A37        1.97627  -0.00020  -0.00009   0.00000  -0.00009   1.97618
   A38        1.86975   0.00007  -0.00074   0.00000  -0.00074   1.86901
   A39        1.94013   0.00005   0.00213   0.00000   0.00213   1.94226
   A40        1.87921  -0.00015  -0.00118   0.00000  -0.00118   1.87803
   A41        1.90536   0.00003  -0.00219   0.00000  -0.00219   1.90316
   A42        1.89221  -0.00011  -0.00310   0.00000  -0.00310   1.88911
   A43        1.90246   0.00013  -0.00017   0.00000  -0.00017   1.90229
   A44        1.88765  -0.00024  -0.00249   0.00000  -0.00249   1.88515
   A45        1.90121  -0.00015   0.00151   0.00000   0.00151   1.90271
   A46        1.93311   0.00032   0.00907   0.00000   0.00907   1.94217
   A47        1.94622   0.00004  -0.00497   0.00000  -0.00496   1.94126
   A48        1.92568  -0.00022  -0.00162   0.00000  -0.00162   1.92407
   A49        1.96984   0.00002  -0.00092   0.00000  -0.00092   1.96892
   A50        1.90900   0.00005   0.00191   0.00000   0.00191   1.91091
   A51        1.89187   0.00009  -0.00008   0.00000  -0.00008   1.89179
   A52        1.87925   0.00008   0.00071   0.00000   0.00071   1.87997
   A53        1.88563  -0.00002   0.00008   0.00000   0.00008   1.88572
   A54        1.92451   0.00015   0.00058   0.00000   0.00058   1.92509
   A55        2.00298   0.00222   0.00450   0.00000   0.00450   2.00748
   A56        2.03220   0.00037  -0.00947   0.00000  -0.00947   2.02272
   A57        1.88685  -0.00051   0.00425   0.00000   0.00426   1.89111
   A58        1.85087  -0.00278   0.00315   0.00000   0.00314   1.85402
   A59        1.86100  -0.00022   0.00010   0.00000   0.00011   1.86111
   A60        1.81398   0.00078  -0.00265   0.00000  -0.00265   1.81133
   A61        1.98182  -0.00364   0.00986   0.00000   0.01010   1.99192
   A62        1.84493   0.00109  -0.02155   0.00000  -0.02183   1.82310
   A63        1.92440   0.00027   0.00735   0.00000   0.00709   1.93148
   A64        1.93469   0.00226   0.00465   0.00000   0.00491   1.93960
   A65        1.91168   0.00164   0.00328   0.00000   0.00389   1.91557
   A66        1.86183  -0.00155  -0.00544   0.00000  -0.00600   1.85583
   A67        2.02946   0.00072  -0.00202   0.00000  -0.00202   2.02744
   A68        2.13048   0.00041   0.00076   0.00000   0.00076   2.13124
   A69        2.12261  -0.00113   0.00103   0.00000   0.00103   2.12365
   A70        1.92821   0.00065  -0.00416   0.00000  -0.00416   1.92405
   A71        3.36459  -0.00174  -0.01749   0.00000  -0.01839   3.34620
   A72        3.23007  -0.01171  -0.03935   0.00000  -0.03881   3.19126
    D1       -1.43632   0.00781   0.02479   0.00000   0.02479  -1.41153
    D2        0.78614   0.00821   0.02782   0.00000   0.02782   0.81396
    D3        2.83029   0.00771   0.02386   0.00000   0.02387   2.85416
    D4        2.69008  -0.00712   0.03088   0.00000   0.03088   2.72096
    D5       -1.37065  -0.00672   0.03391   0.00000   0.03391  -1.33674
    D6        0.67351  -0.00722   0.02995   0.00000   0.02995   0.70346
    D7        0.61527   0.00046   0.03467   0.00000   0.03467   0.64994
    D8        2.83773   0.00086   0.03770   0.00000   0.03770   2.87543
    D9       -1.40130   0.00036   0.03374   0.00000   0.03374  -1.36756
   D10       -2.36622   0.00176   0.04024   0.00000   0.04024  -2.32598
   D11        0.80850   0.00104   0.03727   0.00000   0.03727   0.84577
   D12       -0.16234  -0.00192   0.03337   0.00000   0.03337  -0.12897
   D13        3.01238  -0.00264   0.03039   0.00000   0.03039   3.04278
   D14        1.82331   0.00407   0.03515   0.00000   0.03515   1.85846
   D15       -1.28515   0.00335   0.03218   0.00000   0.03218  -1.25298
   D16       -1.55566   0.00276   0.15332   0.00000   0.15298  -1.40268
   D17        0.47612  -0.00340   0.14176   0.00000   0.14172   0.61784
   D18        2.59815   0.00458   0.12708   0.00000   0.12746   2.72562
   D19        2.49806   0.00791   0.15880   0.00000   0.15847   2.65653
   D20       -1.75334   0.00175   0.14725   0.00000   0.14720  -1.60614
   D21        0.36869   0.00973   0.13257   0.00000   0.13295   0.50164
   D22        0.53960   0.00052   0.15042   0.00000   0.15008   0.68968
   D23        2.57138  -0.00564   0.13887   0.00000   0.13882   2.71020
   D24       -1.58978   0.00234   0.12419   0.00000   0.12457  -1.46521
   D25       -0.94014   0.00002   0.01298   0.00000   0.01298  -0.92716
   D26       -3.01874   0.00000   0.01386   0.00000   0.01386  -3.00489
   D27        1.17658   0.00005   0.01262   0.00000   0.01262   1.18919
   D28        3.10864  -0.00030   0.01335   0.00000   0.01335   3.12199
   D29        1.03004  -0.00031   0.01423   0.00000   0.01423   1.04427
   D30       -1.05783  -0.00026   0.01299   0.00000   0.01299  -1.04484
   D31        1.04132   0.00015   0.01638   0.00000   0.01638   1.05770
   D32       -1.03728   0.00013   0.01726   0.00000   0.01726  -1.02002
   D33       -3.12515   0.00018   0.01602   0.00000   0.01602  -3.10913
   D34        0.82002   0.00040   0.06434   0.00000   0.06434   0.88436
   D35       -1.29510   0.00011   0.06063   0.00000   0.06063  -1.23447
   D36        2.91470  -0.00022   0.05686   0.00000   0.05686   2.97156
   D37        3.05245   0.00053   0.06694   0.00000   0.06694   3.11939
   D38        0.93733   0.00025   0.06323   0.00000   0.06323   1.00056
   D39       -1.13605  -0.00008   0.05946   0.00000   0.05946  -1.07660
   D40       -1.17648   0.00048   0.06505   0.00000   0.06505  -1.11142
   D41        2.99159   0.00019   0.06134   0.00000   0.06134   3.05293
   D42        0.91820  -0.00014   0.05757   0.00000   0.05757   0.97577
   D43        3.10075   0.00048  -0.00033   0.00000  -0.00033   3.10042
   D44       -0.00766  -0.00064  -0.00335   0.00000  -0.00335  -0.01101
   D45        1.47423  -0.00326  -0.22116   0.00000  -0.22221   1.25202
   D46       -0.64674  -0.00125  -0.24152   0.00000  -0.24082  -0.88756
   D47       -2.68624   0.00208  -0.22753   0.00000  -0.22812  -2.91436
   D48       -2.48540  -0.00052  -0.04946   0.00000  -0.04846  -2.53386
   D49        1.61480   0.00256  -0.02142   0.00000  -0.02018   1.59462
   D50       -0.40959   0.00104  -0.02347   0.00000  -0.02318  -0.43277
   D51        1.62356  -0.00503  -0.08379   0.00000  -0.08447   1.53909
   D52       -0.55942  -0.00195  -0.05575   0.00000  -0.05619  -0.61561
   D53       -2.58381  -0.00348  -0.05780   0.00000  -0.05919  -2.64300
   D54       -0.42959   0.00222  -0.04402   0.00000  -0.04352  -0.47310
   D55       -2.61257   0.00530  -0.01598   0.00000  -0.01523  -2.62780
   D56        1.64622   0.00378  -0.01803   0.00000  -0.01823   1.62799
   D57        2.23954  -0.00038   0.18067   0.00000   0.18021   2.41975
   D58        0.11500  -0.00176   0.18390   0.00000   0.18311   0.29811
   D59       -1.89094  -0.00066   0.19830   0.00000   0.19843  -1.69250
   D60       -0.92129   0.00003  -0.01911   0.00000  -0.01911  -0.94041
   D61       -2.98934   0.00002  -0.01799   0.00000  -0.01799  -3.00733
   D62        1.14719  -0.00014  -0.01876   0.00000  -0.01876   1.12843
   D63       -3.05275  -0.00013  -0.02315   0.00000  -0.02315  -3.07591
   D64        1.16238  -0.00014  -0.02202   0.00000  -0.02203   1.14035
   D65       -0.98427  -0.00030  -0.02280   0.00000  -0.02279  -1.00707
   D66        1.15993   0.00001  -0.02161   0.00000  -0.02161   1.13832
   D67       -0.90812   0.00000  -0.02048   0.00000  -0.02048  -0.92861
   D68       -3.05477  -0.00017  -0.02126   0.00000  -0.02125  -3.07603
   D69       -3.09448  -0.00007   0.00356   0.00000   0.00356  -3.09091
   D70        1.06929  -0.00004   0.00546   0.00000   0.00546   1.07475
   D71       -1.03037  -0.00007   0.00463   0.00000   0.00463  -1.02574
   D72       -1.03287  -0.00021   0.00060   0.00000   0.00060  -1.03227
   D73        3.13089  -0.00018   0.00250   0.00000   0.00250   3.13339
   D74        1.03123  -0.00021   0.00167   0.00000   0.00167   1.03290
   D75        1.10590   0.00012   0.00979   0.00000   0.00979   1.11569
   D76       -1.01352   0.00015   0.01168   0.00000   0.01169  -1.00183
   D77       -3.11318   0.00013   0.01085   0.00000   0.01086  -3.10232
   D78        1.37517  -0.00078   0.04240   0.00000   0.04241   1.41758
   D79       -0.80129   0.00084   0.04233   0.00000   0.04233  -0.75896
   D80       -2.83384  -0.00002   0.04845   0.00000   0.04844  -2.78540
   D81       -0.69608  -0.00069   0.04244   0.00000   0.04245  -0.65363
   D82       -2.87254   0.00093   0.04236   0.00000   0.04237  -2.83017
   D83        1.37810   0.00007   0.04848   0.00000   0.04848   1.42658
   D84       -2.81644  -0.00075   0.03764   0.00000   0.03764  -2.77879
   D85        1.29029   0.00087   0.03757   0.00000   0.03756   1.32785
   D86       -0.74226   0.00001   0.04369   0.00000   0.04368  -0.69859
   D87       -3.09660  -0.00007   0.00850   0.00000   0.00850  -3.08810
   D88        0.00714   0.00016   0.00234   0.00000   0.00234   0.00948
   D89       -2.70772  -0.00024   0.03392   0.00000   0.03397  -2.67376
   D90       -0.63399   0.00030   0.01616   0.00000   0.01622  -0.61777
   D91        1.41581   0.00076   0.01430   0.00000   0.01420   1.43001
   D92       -0.43873  -0.00041   0.02731   0.00000   0.02736  -0.41137
   D93        1.63501   0.00014   0.00955   0.00000   0.00961   1.64461
   D94       -2.59838   0.00060   0.00770   0.00000   0.00759  -2.59079
   D95        1.48685  -0.00080   0.02572   0.00000   0.02577   1.51262
   D96       -2.72260  -0.00026   0.00796   0.00000   0.00802  -2.71459
   D97       -0.67280   0.00020   0.00611   0.00000   0.00600  -0.66680
   D98       -0.55261   0.00008  -0.01643   0.00000  -0.01642  -0.56903
   D99        2.62665  -0.00018  -0.01030   0.00000  -0.01029   2.61636
   D100      -2.80463  -0.00079  -0.01795   0.00000  -0.01794  -2.82257
   D101       0.37463  -0.00105  -0.01181   0.00000  -0.01181   0.36282
   D102       1.51998   0.00020  -0.01817   0.00000  -0.01818   1.50180
   D103      -1.58395  -0.00006  -0.01204   0.00000  -0.01205  -1.59600
         Item               Value     Threshold  Converged?
 Maximum Force            0.042118     0.000450     NO 
 RMS     Force            0.004859     0.000300     NO 
 Maximum Displacement     0.914244     0.001800     NO 
 RMS     Displacement     0.194592     0.001200     NO 
 Predicted change in Energy=-6.565551D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 03:39:21 2021, MaxMem=  4294967296 cpu:        48.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.932367   -0.380975    0.416220
      2          6           0       -4.147988   -0.930073   -0.360130
      3          6           0       -5.472445   -0.371471    0.147452
      4          1           0       -5.572573   -0.514590    1.219367
      5          1           0       -6.293030   -0.891603   -0.336279
      6          1           0       -5.572391    0.685961   -0.066774
      7          6           0       -4.005706   -0.760378   -1.870383
      8          1           0       -3.057248   -1.132942   -2.249831
      9          1           0       -4.093504    0.283346   -2.157569
     10          1           0       -4.792195   -1.308161   -2.377917
     11          6           0       -2.464646    0.992635   -0.015246
     12          8           0       -1.299622    1.254174   -0.216389
     13          7           0       -1.767095   -1.283928    0.347938
     14          1           0       -1.880971   -2.030486    1.016270
     15          1           0       -1.733354   -1.727615   -0.559708
     16         29           0       -0.040222   -0.301781    0.652204
     17          1           0        4.464977   -0.256211    0.905339
     18          1           0        3.789160    2.070413    1.402542
     19          1           0        3.994052    2.510656   -0.290351
     20          6           0        4.329202    1.834104    0.492690
     21          6           0        4.180757    0.374875    0.065726
     22          1           0        4.889957    0.757610   -1.938594
     23          6           0        5.123866    0.100135   -1.104444
     24          1           0        5.074044   -0.922377   -1.451722
     25          8           0        3.302428   -2.240724   -0.701671
     26          6           0        2.718276    0.045561   -0.305610
     27          1           0        5.376705    2.043045    0.680490
     28          7           0        1.697817    0.702139    0.534757
     29          6           0        2.358138   -1.428164   -0.336282
     30          8           0        1.236717   -1.815968   -0.078805
     31          1           0        2.971217   -3.142492   -0.737246
     32          1           0        6.145673    0.302579   -0.800999
     33         17           0       -0.375300    0.057162    2.939934
     34          1           0       -4.143708   -1.994419   -0.135970
     35          1           0       -3.195510   -0.278517    1.464905
     36          8           0       -3.413515    1.879224   -0.118126
     37          1           0       -3.045506    2.733582   -0.358566
     38          1           0        2.540923    0.377365   -1.327887
     39          1           0        2.009311    0.779441    1.491702
     40          1           0        1.543387    1.644289    0.209813
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543361   0.000000
     3  C    2.554276   1.524422   0.000000
     4  H    2.762895   2.167229   1.086053   0.000000
     5  H    3.481531   2.145520   1.085308   1.755345   0.000000
     6  H    2.888142   2.174063   1.083533   1.759398   1.755181
     7  C    2.554321   1.526403   2.524724   3.473045   2.757272
     8  H    2.772882   2.191310   3.487117   4.329498   3.766990
     9  H    2.900681   2.169364   2.764668   3.772008   3.087964
    10  H    3.482217   2.151608   2.778060   3.765528   2.567939
    11  C    1.513846   2.578642   3.306677   3.668134   4.279012
    12  O    2.395780   3.592323   4.493057   4.842317   5.436254
    13  N    1.475753   2.509029   3.821308   3.979062   4.594145
    14  H    2.046065   2.871368   4.050416   3.995888   4.753179
    15  H    2.050246   2.550757   4.039803   4.401834   4.641065
    16  Cu   2.902836   4.277068   5.456068   5.565417   6.357877
    17  H    7.414546   8.731476   9.966947  10.045784  10.848044
    18  H    7.222261   8.666502   9.659989   9.713796  10.651178
    19  H    7.538968   8.839474   9.905195  10.146510  10.835199
    20  C    7.592285   8.957161  10.052663  10.202429  10.997658
    21  C    7.161752   8.441104   9.682357   9.861516  10.557737
    22  H    8.248046   9.328680  10.630418  11.002533  11.416940
    23  C    8.212599   9.358559  10.680425  10.963202  11.485606
    24  H    8.239231   9.286415  10.681259  10.984146  11.421714
    25  O    6.601591   7.572526   9.011854   9.243136   9.696724
    26  C    5.712506   6.935446   8.213835   8.448520   9.059959
    27  H    8.659468  10.032054  11.127357  11.256935  12.075956
    28  N    4.756657   6.135013   7.260531   7.403222   8.194655
    29  C    5.445393   6.525208   7.916353   8.133317   8.667792
    30  O    4.436836   5.464339   6.866631   7.053032   7.590641
    31  H    6.618819   7.464590   8.930660   9.150440   9.542199
    32  H    9.184752  10.376572  11.676240  11.919183  12.504534
    33  Cl   3.619349   5.108643   5.827742   5.504443   6.830319
    34  H    2.091761   1.087703   2.116562   2.463431   2.424029
    35  H    1.086039   2.159280   2.632253   2.401342   3.635212
    36  O    2.371819   2.913789   3.061920   3.490095   4.002084
    37  H    3.211472   3.825943   3.973341   4.407557   4.867122
    38  H    5.794298   6.883856   8.182387   8.550608   8.979549
    39  H    5.188776   6.653123   7.688191   7.696339   8.663877
    40  H    4.916977   6.272474   7.299937   7.504455   8.254599
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.792742   0.000000
     8  H    3.794745   1.087363   0.000000
     9  H    2.592418   1.086068   1.757330   0.000000
    10  H    3.150653   1.084538   1.748471   1.752033   0.000000
    11  C    3.123265   2.981518   3.140481   2.783130   4.036504
    12  O    4.312982   3.757260   3.594781   3.537861   4.841057
    13  N    4.304966   3.194751   2.904426   3.761129   4.072113
    14  H    4.709422   3.802688   3.585614   4.508034   4.529623
    15  H    4.561419   2.795890   2.227744   3.488184   3.583062
    16  Cu   5.665462   4.722162   4.267912   4.966517   5.725005
    17  H   10.128250   8.928117   8.204122   9.106048   9.878340
    18  H    9.576755   8.915455   8.394915   8.832009   9.967261
    19  H    9.741475   8.785914   8.175340   8.593949   9.805071
    20  C    9.983625   9.043569   8.419288   8.964970  10.065490
    21  C    9.759008   8.488551   7.747518   8.568244   9.450814
    22  H   10.628715   9.024508   8.174907   8.998635   9.909817
    23  C   10.762429   9.201969   8.352426   9.279146  10.096203
    24  H   10.855939   9.090840   8.173079   9.273398   9.917124
    25  O    9.366483   7.547591   6.638483   7.949237   8.318798
    26  C    8.318793   6.950538   6.206894   7.063047   7.907856
    27  H   11.058155  10.119079   9.476562  10.041712  11.135123
    28  N    7.295069   6.360333   5.807934   6.400266   7.392242
    29  C    8.211910   6.580115   5.751107   6.918817   7.437065
    30  O    7.254223   5.639771   4.859836   6.094229   6.472369
    31  H    9.386151   7.458949   6.532120   7.978970   8.144148
    32  H   11.747302  10.262745   9.426217  10.328668  11.167726
    33  Cl   6.037006   6.081724   5.961782   6.313536   7.046461
    34  H    3.038152   2.133094   2.528032   3.045915   2.432655
    35  H    2.987611   3.465941   3.814239   3.774175   4.286822
    36  O    2.467237   3.223134   3.707322   2.677413   4.143288
    37  H    3.265431   3.926236   4.304303   3.215333   4.844005
    38  H    8.216539   6.666866   5.871160   6.686765   7.597248
    39  H    7.740788   7.060813   6.582270   7.127947   8.098920
    40  H    7.185346   6.395472   5.910050   6.263481   7.453382
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.210843   0.000000
    13  N    2.408573   2.641772   0.000000
    14  H    3.247148   3.556179   1.008456   0.000000
    15  H    2.868970   3.032665   1.010850   1.611592   0.000000
    16  Cu   2.828221   2.182095   2.009796   2.551337   2.523575
    17  H    7.101181   6.063838   6.340790   6.590251   6.536872
    18  H    6.502447   5.402118   6.575391   7.008350   6.983810
    19  H    6.640395   5.441249   6.927993   7.539570   7.130124
    20  C    6.864578   5.702873   6.848935   7.333174   7.109709
    21  C    6.674546   5.557635   6.181280   6.590436   6.307800
    22  H    7.605569   6.443869   7.328877   7.896212   7.207351
    23  C    7.718058   6.586474   7.177074   7.622645   7.117505
    24  H    7.909651   6.847411   7.083126   7.462649   6.912653
    25  O    6.647175   5.799023   5.264712   5.464718   5.063846
    26  C    5.276735   4.196690   4.723686   5.216360   4.798513
    27  H    7.941926   6.782334   7.887536   8.329482   8.143028
    28  N    4.208680   3.139045   3.998122   4.528446   4.344479
    29  C    5.405791   4.537457   4.184078   4.490238   4.108515
    30  O    4.646760   3.984684   3.080269   3.311372   3.010049
    31  H    6.867981   6.151587   5.204179   5.277793   4.915932
    32  H    8.673590   7.528593   8.151622   8.554102   8.139961
    33  Cl   3.738124   3.499940   3.233274   3.213379   4.156590
    34  H    3.428749   4.318408   2.527302   2.539475   2.461817
    35  H    2.083468   2.961466   2.073364   2.235773   2.887359
    36  O    1.302680   2.206556   3.596310   4.349871   4.003402
    37  H    1.867126   2.292810   4.274795   5.093394   4.654512
    38  H    5.211267   4.093165   4.911955   5.553914   4.826021
    39  H    4.725741   3.753929   4.452744   4.822449   4.949864
    40  H    4.066895   2.901127   4.421858   5.087296   4.764340
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.512535   0.000000
    18  H    4.566671   2.473281   0.000000
    19  H    5.007352   3.050738   1.761159   0.000000
    20  C    4.866140   2.134978   1.084120   1.087751   0.000000
    21  C    4.314915   1.088118   2.194374   2.173295   1.527640
    22  H    5.669322   3.048999   3.754783   2.567590   2.717430
    23  C    5.469475   2.144842   3.456648   2.783853   2.487766
    24  H    5.564833   2.523980   4.330651   3.781650   3.454521
    25  O    4.094605   2.805761   4.821880   4.819039   4.368637
    26  C    2.940640   2.146725   2.857377   2.775704   2.535992
    27  H    5.902721   2.483624   1.744250   1.752975   1.084522
    28  N    2.010580   2.951769   2.645550   3.037141   2.864838
    29  C    2.828069   2.711801   4.160694   4.265282   3.900600
    30  O    2.111329   3.717935   4.879888   5.134912   4.817997
    31  H    4.366804   3.641431   5.694041   5.762290   5.303147
    32  H    6.382973   2.459385   3.678856   3.125034   2.705322
    33  Cl   2.339835   5.259853   4.874370   5.962014   5.592751
    34  H    4.508307   8.843932   9.045456   9.302831   9.318959
    35  H    3.258353   7.680929   7.369327   7.908869   7.875891
    36  O    4.090146   8.226676   7.363933   7.436425   7.766904
    37  H    4.389398   8.181911   7.089003   7.043417   7.477969
    38  H    3.323298   3.015079   3.446701   2.781905   2.938457
    39  H    2.464626   2.728863   2.200550   3.179939   2.737194
    40  H    2.547689   3.554060   2.578310   2.646982   2.806566
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160265   0.000000
    23  C    1.527820   1.087563   0.000000
    24  H    2.187114   1.758775   1.081025   0.000000
    25  O    2.863864   3.611126   2.993240   2.332218   0.000000
    26  C    1.544406   2.808887   2.535346   2.792870   2.392739
    27  H    2.142666   2.957848   2.650437   3.664923   4.956176
    28  N    2.547957   4.038601   3.845413   4.240762   3.572671
    29  C    2.595092   3.708789   3.251926   2.979290   1.298247
    30  O    3.672609   4.840277   4.453461   4.172348   2.198987
    31  H    3.805209   4.509500   3.909394   3.140265   0.961328
    32  H    2.148797   1.754423   1.084966   1.752810   3.816058
    33  Cl   5.396265   7.212045   6.826395   7.066929   5.662795
    34  H    8.657422   9.614063   9.550551   9.372696   7.471654
    35  H    7.536176   8.833580   8.715329   8.792428   7.125132
    36  O    7.744020   8.574367   8.776381   9.036930   7.900531
    37  H    7.613305   8.329017   8.615685   8.971517   8.072033
    38  H    2.152027   2.456727   2.607371   2.849801   2.797575
    39  H    2.629118   4.479456   4.111190   4.577392   3.950245
    40  H    2.930511   4.074479   4.114792   4.670547   4.361004
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.468369   0.000000
    28  N    1.476024   3.918352   0.000000
    29  C    1.517401   4.711143   2.394353   0.000000
    30  O    2.389926   5.710343   2.632477   1.214196   0.000000
    31  H    3.227068   5.889494   4.245083   1.864284   2.280724
    32  H    3.472538   2.411502   4.661256   4.190090   5.395151
    33  Cl   4.483738   6.491100   3.240168   4.517906   3.901282
    34  H    7.160804  10.373331   6.468749   6.529530   5.383686
    35  H    6.181635   8.915595   5.076565   5.950544   4.938768
    36  O    6.402837   8.827944   5.285594   6.655704   5.939751
    37  H    6.359988   8.514113   5.236784   6.820557   6.254127
    38  H    1.089311   3.853535   2.070205   2.068001   2.841103
    39  H    2.066771   3.687018   1.009330   2.887339   3.130422
    40  H    2.049867   3.882637   1.008506   3.225215   3.485789
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.685055   0.000000
    33  Cl   5.912581   7.521828   0.000000
    34  H    7.231996  10.563608   5.279306   0.000000
    35  H    7.147052   9.629626   3.200309   2.531047   0.000000
    36  O    8.146517   9.712373   4.679999   3.941905   2.685025
    37  H    8.418587   9.517526   5.017303   4.858970   3.524243
    38  H    3.594913   3.643820   5.178917   7.192379   6.413777
    39  H    4.612486   4.753247   2.881915   6.942856   5.311323
    40  H    5.084180   4.899282   3.695118   6.760385   5.265889
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960817   0.000000
    38  H    6.258948   6.139994   0.000000
    39  H    5.762648   5.726546   2.897302   0.000000
    40  H    4.973290   4.750532   2.228160   1.615019   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 4.02D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.867375   -0.051960    0.267552
      2          6           0       -4.082996   -0.986235    0.090468
      3          6           0       -5.405449   -0.229524    0.041772
      4          1           0       -5.513891    0.424912    0.901693
      5          1           0       -6.227695   -0.937759    0.056207
      6          1           0       -5.494103    0.369553   -0.856722
      7          6           0       -3.929299   -1.930948   -1.098565
      8          1           0       -2.981915   -2.464619   -1.094370
      9          1           0       -4.005458   -1.393057   -2.038999
     10          1           0       -4.717554   -2.675644   -1.081133
     11          6           0       -2.384026    0.617025   -1.001528
     12          8           0       -1.215322    0.658314   -1.315480
     13          7           0       -1.710179   -0.742834    0.868749
     14          1           0       -1.835384   -0.800853    1.867720
     15          1           0       -1.674678   -1.697470    0.538253
     16         29           0        0.023785    0.164675    0.411503
     17          1           0        4.527469    0.366265    0.609407
     18          1           0        3.870219    2.368177   -0.685772
     19          1           0        4.090241    1.486436   -2.194349
     20          6           0        4.413941    1.558021   -1.158349
     21          6           0        4.254640    0.222448   -0.434088
     22          1           0        4.980428   -0.920669   -2.117317
     23          6           0        5.202740   -0.799316   -1.059657
     24          1           0        5.145619   -1.769197   -0.585651
     25          8           0        3.356902   -2.171720    0.855774
     26          6           0        2.791592   -0.269911   -0.481665
     27          1           0        5.462108    1.836463   -1.160721
     28          7           0        1.771867    0.790284   -0.360026
     29          6           0        2.417894   -1.335935    0.531473
     30          8           0        1.291241   -1.427140    0.974877
     31          1           0        3.017511   -2.835640    1.462548
     32          1           0        6.224397   -0.443896   -0.975726
     33         17           0       -0.322815    2.032824    1.777049
     34          1           0       -4.090131   -1.583016    0.999808
     35          1           0       -3.136374    0.760588    0.936048
     36          8           0       -3.323872    1.175179   -1.710141
     37          1           0       -2.946330    1.610803   -2.478817
     38          1           0        2.624012   -0.754973   -1.442514
     39          1           0        2.077830    1.519140    0.267590
     40          1           0        1.628375    1.229657   -1.256377
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6219977      0.1650178      0.1579368
 Leave Link  202 at Sat Jul 24 03:39:21 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2138.2264119950 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2737
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.16D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     166
 GePol: Fraction of low-weight points (<1% of avg)   =       6.07%
 GePol: Cavity surface area                          =    372.119 Ang**2
 GePol: Cavity volume                                =    401.477 Ang**3
 Leave Link  301 at Sat Jul 24 03:39:21 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.91D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   583   584   584   584   584 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sat Jul 24 03:39:23 2021, MaxMem=  4294967296 cpu:        37.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 03:39:24 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.003013    0.000357    0.000275 Ang=   0.35 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.992967   -0.118384    0.000855   -0.000495 Ang= -13.60 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.56D-01
 Max alpha theta=  8.640 degrees.
 Max  beta theta= 17.929 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Leave Link  401 at Sat Jul 24 03:39:30 2021, MaxMem=  4294967296 cpu:        85.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22473507.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   2726.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.45D-15 for   2259    738.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   2726.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.57D-10 for   2060   2028.
 Iteration    2 A*A^-1 deviation from unit magnitude is 4.00D-15 for    643.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.88D-15 for   2070    190.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.55D-15 for   2542.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.35D-16 for   2722    665.
 E= -2905.10147326553    
 DIIS: error= 7.74D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10147326553     IErMin= 1 ErrMin= 7.74D-04
 ErrMax= 7.74D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-03 BMatP= 3.10D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.74D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   109.903 Goal=   None    Shift=    0.000
 Gap=   311.688 Goal=   None    Shift=    0.000
 RMSDP=1.15D-03 MaxDP=2.19D-01              OVMax= 7.27D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.68D-04    CP:  1.03D+00
 E= -2905.10231787100     Delta-E=       -0.000844605472 Rises=F Damp=F
 DIIS: error= 2.40D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10231787100     IErMin= 2 ErrMin= 2.40D-04
 ErrMax= 2.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-04 BMatP= 3.10D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03
 Coeff-Com:  0.134D+00 0.866D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.133D+00 0.867D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.88D-05 MaxDP=1.76D-02 DE=-8.45D-04 OVMax= 2.87D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.31D-05    CP:  1.03D+00  1.01D+00
 E= -2905.10233507330     Delta-E=       -0.000017202296 Rises=F Damp=F
 DIIS: error= 2.75D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10233507330     IErMin= 2 ErrMin= 2.40D-04
 ErrMax= 2.75D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-04 BMatP= 3.68D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03
 Coeff-Com: -0.267D-01 0.497D+00 0.529D+00
 Coeff-En:   0.000D+00 0.432D+00 0.568D+00
 Coeff:     -0.266D-01 0.497D+00 0.530D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.33D-05 MaxDP=9.55D-03 DE=-1.72D-05 OVMax= 1.77D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.32D-05    CP:  1.03D+00  1.03D+00  6.94D-01
 E= -2905.10239397875     Delta-E=       -0.000058905455 Rises=F Damp=F
 DIIS: error= 6.10D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10239397875     IErMin= 4 ErrMin= 6.10D-05
 ErrMax= 6.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-06 BMatP= 3.47D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-01 0.162D+00 0.199D+00 0.652D+00
 Coeff:     -0.137D-01 0.162D+00 0.199D+00 0.652D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.24D-06 MaxDP=2.25D-03 DE=-5.89D-05 OVMax= 4.80D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.41D-06    CP:  1.03D+00  1.04D+00  7.20D-01  1.09D+00
 E= -2905.10239590392     Delta-E=       -0.000001925167 Rises=F Damp=F
 DIIS: error= 5.22D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10239590392     IErMin= 5 ErrMin= 5.22D-05
 ErrMax= 5.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 5.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.219D-03-0.371D-01-0.309D-01 0.244D+00 0.823D+00
 Coeff:      0.219D-03-0.371D-01-0.309D-01 0.244D+00 0.823D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.92D-06 MaxDP=4.07D-04 DE=-1.93D-06 OVMax= 6.20D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.25D-06    CP:  1.03D+00  1.04D+00  7.32D-01  1.14D+00  1.15D+00
 E= -2905.10239730196     Delta-E=       -0.000001398039 Rises=F Damp=F
 DIIS: error= 4.87D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10239730196     IErMin= 6 ErrMin= 4.87D-05
 ErrMax= 4.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-07 BMatP= 1.55D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.232D-02-0.427D-01-0.464D-01-0.879D-02 0.310D+00 0.786D+00
 Coeff:      0.232D-02-0.427D-01-0.464D-01-0.879D-02 0.310D+00 0.786D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.75D-06 MaxDP=3.88D-04 DE=-1.40D-06 OVMax= 5.55D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.52D-06    CP:  1.03D+00  1.04D+00  7.37D-01  1.16D+00  1.31D+00
                    CP:  1.44D+00
 E= -2905.10239831610     Delta-E=       -0.000001014141 Rises=F Damp=F
 DIIS: error= 4.46D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10239831610     IErMin= 7 ErrMin= 4.46D-05
 ErrMax= 4.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-07 BMatP= 7.92D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.814D-03 0.101D-01 0.393D-02-0.166D+00-0.447D+00 0.313D+00
 Coeff-Com:  0.129D+01
 Coeff:      0.814D-03 0.101D-01 0.393D-02-0.166D+00-0.447D+00 0.313D+00
 Coeff:      0.129D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.40D-06 MaxDP=3.27D-04 DE=-1.01D-06 OVMax= 1.02D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.10D-06    CP:  1.03D+00  1.04D+00  7.38D-01  1.16D+00  1.43D+00
                    CP:  2.02D+00  1.96D+00
 E= -2905.10239991292     Delta-E=       -0.000001596822 Rises=F Damp=F
 DIIS: error= 3.54D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10239991292     IErMin= 8 ErrMin= 3.54D-05
 ErrMax= 3.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-07 BMatP= 5.83D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.171D-02 0.543D-01 0.531D-01-0.133D+00-0.761D+00-0.630D+00
 Coeff-Com:  0.101D+01 0.140D+01
 Coeff:     -0.171D-02 0.543D-01 0.531D-01-0.133D+00-0.761D+00-0.630D+00
 Coeff:      0.101D+01 0.140D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.53D-06 MaxDP=8.25D-04 DE=-1.60D-06 OVMax= 1.82D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.77D-06    CP:  1.03D+00  1.04D+00  7.33D-01  1.15D+00  1.68D+00
                    CP:  3.00D+00  3.00D+00  2.66D+00
 E= -2905.10240194273     Delta-E=       -0.000002029810 Rises=F Damp=F
 DIIS: error= 2.05D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10240194273     IErMin= 9 ErrMin= 2.05D-05
 ErrMax= 2.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 4.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-02 0.105D-01 0.147D-01 0.927D-01 0.954D-01-0.352D+00
 Coeff-Com: -0.867D+00 0.638D+00 0.137D+01
 Coeff:     -0.117D-02 0.105D-01 0.147D-01 0.927D-01 0.954D-01-0.352D+00
 Coeff:     -0.867D+00 0.638D+00 0.137D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.07D-06 MaxDP=7.48D-04 DE=-2.03D-06 OVMax= 1.62D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.57D-06    CP:  1.03D+00  1.04D+00  7.28D-01  1.14D+00  1.74D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.54D+00
 E= -2905.10240287036     Delta-E=       -0.000000927627 Rises=F Damp=F
 DIIS: error= 6.32D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10240287036     IErMin=10 ErrMin= 6.32D-06
 ErrMax= 6.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-08 BMatP= 1.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.511D-03-0.171D-01-0.165D-01 0.553D-01 0.242D+00 0.216D+00
 Coeff-Com: -0.497D+00-0.305D+00 0.245D-01 0.130D+01
 Coeff:      0.511D-03-0.171D-01-0.165D-01 0.553D-01 0.242D+00 0.216D+00
 Coeff:     -0.497D+00-0.305D+00 0.245D-01 0.130D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.20D-06 MaxDP=3.62D-04 DE=-9.28D-07 OVMax= 7.12D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.20D-06    CP:  1.03D+00  1.04D+00  7.26D-01  1.16D+00  1.70D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
 E= -2905.10240300162     Delta-E=       -0.000000131266 Rises=F Damp=F
 DIIS: error= 2.38D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10240300162     IErMin=11 ErrMin= 2.38D-06
 ErrMax= 2.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-09 BMatP= 2.77D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.261D-03-0.467D-02-0.511D-02 0.577D-03 0.277D-01 0.948D-01
 Coeff-Com: -0.776D-02-0.993D-01-0.197D+00 0.245D+00 0.946D+00
 Coeff:      0.261D-03-0.467D-02-0.511D-02 0.577D-03 0.277D-01 0.948D-01
 Coeff:     -0.776D-02-0.993D-01-0.197D+00 0.245D+00 0.946D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.88D-07 MaxDP=1.31D-04 DE=-1.31D-07 OVMax= 1.26D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.23D-07    CP:  1.03D+00  1.04D+00  7.25D-01  1.17D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.30D+00
 E= -2905.10240300849     Delta-E=       -0.000000006864 Rises=F Damp=F
 DIIS: error= 2.30D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10240300849     IErMin=12 ErrMin= 2.30D-06
 ErrMax= 2.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 4.83D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.297D-04 0.225D-02 0.199D-02-0.109D-01-0.444D-01-0.140D-01
 Coeff-Com:  0.978D-01 0.367D-01-0.716D-01-0.179D+00 0.303D+00 0.878D+00
 Coeff:     -0.297D-04 0.225D-02 0.199D-02-0.109D-01-0.444D-01-0.140D-01
 Coeff:      0.978D-01 0.367D-01-0.716D-01-0.179D+00 0.303D+00 0.878D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.85D-07 MaxDP=4.64D-05 DE=-6.86D-09 OVMax= 4.39D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.36D-07    CP:  1.03D+00  1.04D+00  7.25D-01  1.17D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.75D+00
                    CP:  1.39D+00  1.35D+00
 E= -2905.10240301077     Delta-E=       -0.000000002280 Rises=F Damp=F
 DIIS: error= 2.01D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10240301077     IErMin=13 ErrMin= 2.01D-06
 ErrMax= 2.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-10 BMatP= 1.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.552D-04 0.115D-02 0.121D-02-0.482D-03-0.850D-02-0.218D-01
 Coeff-Com:  0.689D-02 0.238D-01 0.404D-01-0.659D-01-0.192D+00 0.922D-01
 Coeff-Com:  0.112D+01
 Coeff:     -0.552D-04 0.115D-02 0.121D-02-0.482D-03-0.850D-02-0.218D-01
 Coeff:      0.689D-02 0.238D-01 0.404D-01-0.659D-01-0.192D+00 0.922D-01
 Coeff:      0.112D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.37D-07 MaxDP=2.34D-05 DE=-2.28D-09 OVMax= 2.57D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.70D-08    CP:  1.03D+00  1.04D+00  7.25D-01  1.17D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  1.43D+00  1.51D+00  1.50D+00
 E= -2905.10240301257     Delta-E=       -0.000000001799 Rises=F Damp=F
 DIIS: error= 1.82D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10240301257     IErMin=14 ErrMin= 1.82D-06
 ErrMax= 1.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-10 BMatP= 8.97D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.396D-05-0.126D-02-0.109D-02 0.823D-02 0.300D-01 0.284D-02
 Coeff-Com: -0.702D-01-0.178D-01 0.644D-01 0.107D+00-0.283D+00-0.614D+00
 Coeff-Com:  0.484D+00 0.129D+01
 Coeff:      0.396D-05-0.126D-02-0.109D-02 0.823D-02 0.300D-01 0.284D-02
 Coeff:     -0.702D-01-0.178D-01 0.644D-01 0.107D+00-0.283D+00-0.614D+00
 Coeff:      0.484D+00 0.129D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.65D-07 MaxDP=2.44D-05 DE=-1.80D-09 OVMax= 3.61D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.56D-08    CP:  1.03D+00  1.04D+00  7.25D-01  1.17D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.47D+00  1.69D+00  1.96D+00  2.15D+00
 E= -2905.10240301475     Delta-E=       -0.000000002184 Rises=F Damp=F
 DIIS: error= 1.34D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10240301475     IErMin=15 ErrMin= 1.34D-06
 ErrMax= 1.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-10 BMatP= 6.87D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.620D-04-0.188D-02-0.186D-02 0.504D-02 0.244D-01 0.254D-01
 Coeff-Com: -0.421D-01-0.342D-01-0.174D-01 0.128D+00 0.781D-01-0.439D+00
 Coeff-Com: -0.968D+00 0.670D+00 0.157D+01
 Coeff:      0.620D-04-0.188D-02-0.186D-02 0.504D-02 0.244D-01 0.254D-01
 Coeff:     -0.421D-01-0.342D-01-0.174D-01 0.128D+00 0.781D-01-0.439D+00
 Coeff:     -0.968D+00 0.670D+00 0.157D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.36D-07 MaxDP=2.30D-05 DE=-2.18D-09 OVMax= 5.59D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.03D-07    CP:  1.03D+00  1.04D+00  7.25D-01  1.17D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.51D+00  1.89D+00  2.48D+00  3.00D+00  2.52D+00
 E= -2905.10240301701     Delta-E=       -0.000000002254 Rises=F Damp=F
 DIIS: error= 7.39D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10240301701     IErMin=16 ErrMin= 7.39D-07
 ErrMax= 7.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 4.27D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-04 0.257D-03 0.182D-03-0.327D-02-0.104D-01 0.236D-02
 Coeff-Com:  0.305D-01 0.491D-03-0.366D-01-0.314D-01 0.168D+00 0.246D+00
 Coeff-Com: -0.423D+00-0.582D+00 0.259D+00 0.138D+01
 Coeff:      0.127D-04 0.257D-03 0.182D-03-0.327D-02-0.104D-01 0.236D-02
 Coeff:      0.305D-01 0.491D-03-0.366D-01-0.314D-01 0.168D+00 0.246D+00
 Coeff:     -0.423D+00-0.582D+00 0.259D+00 0.138D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.63D-07 MaxDP=3.03D-05 DE=-2.25D-09 OVMax= 3.80D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.35D-08    CP:  1.03D+00  1.04D+00  7.25D-01  1.17D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.53D+00  1.94D+00  2.58D+00  3.00D+00  3.00D+00
                    CP:  2.06D+00
 E= -2905.10240301770     Delta-E=       -0.000000000694 Rises=F Damp=F
 DIIS: error= 2.62D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10240301770     IErMin=17 ErrMin= 2.62D-07
 ErrMax= 2.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-11 BMatP= 1.49D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.191D-04 0.857D-03 0.823D-03-0.344D-02-0.139D-01-0.946D-02
 Coeff-Com:  0.308D-01 0.119D-01-0.804D-02-0.622D-01 0.441D-01 0.283D+00
 Coeff-Com:  0.189D+00-0.513D+00-0.500D+00 0.570D+00 0.980D+00
 Coeff:     -0.191D-04 0.857D-03 0.823D-03-0.344D-02-0.139D-01-0.946D-02
 Coeff:      0.308D-01 0.119D-01-0.804D-02-0.622D-01 0.441D-01 0.283D+00
 Coeff:      0.189D+00-0.513D+00-0.500D+00 0.570D+00 0.980D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.36D-08 MaxDP=1.66D-05 DE=-6.94D-10 OVMax= 1.62D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.78D-08    CP:  1.03D+00  1.04D+00  7.25D-01  1.17D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.54D+00  1.93D+00  2.53D+00  3.00D+00  3.00D+00
                    CP:  2.56D+00  1.77D+00
 E= -2905.10240301782     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 6.31D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10240301782     IErMin=18 ErrMin= 6.31D-08
 ErrMax= 6.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-12 BMatP= 5.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.273D-05-0.536D-04-0.393D-04 0.763D-03 0.228D-02-0.253D-03
 Coeff-Com: -0.751D-02 0.182D-03 0.878D-02 0.676D-02-0.407D-01-0.524D-01
 Coeff-Com:  0.104D+00 0.134D+00-0.779D-01-0.336D+00 0.521D-01 0.121D+01
 Coeff:     -0.273D-05-0.536D-04-0.393D-04 0.763D-03 0.228D-02-0.253D-03
 Coeff:     -0.751D-02 0.182D-03 0.878D-02 0.676D-02-0.407D-01-0.524D-01
 Coeff:      0.104D+00 0.134D+00-0.779D-01-0.336D+00 0.521D-01 0.121D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.25D-08 MaxDP=9.55D-06 DE=-1.16D-10 OVMax= 5.08D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.05D-08    CP:  1.03D+00  1.04D+00  7.25D-01  1.17D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.53D+00  1.94D+00  2.50D+00  3.00D+00  3.00D+00
                    CP:  2.75D+00  2.05D+00  1.72D+00
 E= -2905.10240301784     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 3.22D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10240301784     IErMin=19 ErrMin= 3.22D-08
 ErrMax= 3.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-12 BMatP= 9.40D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.361D-05-0.198D-03-0.191D-03 0.962D-03 0.340D-02 0.232D-02
 Coeff-Com: -0.871D-02-0.190D-02 0.269D-02 0.149D-01-0.168D-01-0.738D-01
 Coeff-Com: -0.223D-01 0.138D+00 0.979D-01-0.182D+00-0.215D+00 0.172D+00
 Coeff-Com:  0.109D+01
 Coeff:      0.361D-05-0.198D-03-0.191D-03 0.962D-03 0.340D-02 0.232D-02
 Coeff:     -0.871D-02-0.190D-02 0.269D-02 0.149D-01-0.168D-01-0.738D-01
 Coeff:     -0.223D-01 0.138D+00 0.979D-01-0.182D+00-0.215D+00 0.172D+00
 Coeff:      0.109D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.11D-08 MaxDP=4.66D-06 DE=-2.27D-11 OVMax= 1.59D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.84D-09    CP:  1.03D+00  1.04D+00  7.25D-01  1.17D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.53D+00  1.94D+00  2.49D+00  3.00D+00  3.00D+00
                    CP:  2.79D+00  2.19D+00  2.15D+00  1.46D+00
 E= -2905.10240301793     Delta-E=       -0.000000000094 Rises=F Damp=F
 DIIS: error= 2.24D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10240301793     IErMin=20 ErrMin= 2.24D-08
 ErrMax= 2.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-13 BMatP= 2.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-05-0.360D-04-0.379D-04 0.237D-04 0.186D-03 0.545D-03
 Coeff-Com: -0.117D-05-0.439D-03-0.182D-02 0.197D-02 0.748D-02-0.335D-02
 Coeff-Com: -0.335D-01-0.575D-02 0.454D-01 0.514D-01-0.691D-01-0.312D+00
 Coeff-Com:  0.290D+00 0.103D+01
 Coeff:      0.171D-05-0.360D-04-0.379D-04 0.237D-04 0.186D-03 0.545D-03
 Coeff:     -0.117D-05-0.439D-03-0.182D-02 0.197D-02 0.748D-02-0.335D-02
 Coeff:     -0.335D-01-0.575D-02 0.454D-01 0.514D-01-0.691D-01-0.312D+00
 Coeff:      0.290D+00 0.103D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.06D-08 MaxDP=2.61D-06 DE=-9.37D-11 OVMax= 7.93D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10240301783     Delta-E=        0.000000000106 Rises=F Damp=F
 DIIS: error= 1.81D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10240301793     IErMin=20 ErrMin= 1.81D-08
 ErrMax= 1.81D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-13 BMatP= 8.35D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-04 0.263D-04-0.195D-03-0.591D-03-0.369D-03 0.175D-02
 Coeff-Com:  0.179D-03-0.883D-03-0.237D-02 0.528D-02 0.146D-01-0.402D-02
 Coeff-Com: -0.310D-01-0.865D-02 0.518D-01 0.308D-01-0.120D+00-0.177D+00
 Coeff-Com:  0.287D+00 0.953D+00
 Coeff:      0.278D-04 0.263D-04-0.195D-03-0.591D-03-0.369D-03 0.175D-02
 Coeff:      0.179D-03-0.883D-03-0.237D-02 0.528D-02 0.146D-01-0.402D-02
 Coeff:     -0.310D-01-0.865D-02 0.518D-01 0.308D-01-0.120D+00-0.177D+00
 Coeff:      0.287D+00 0.953D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.05D-09 MaxDP=2.08D-06 DE= 1.06D-10 OVMax= 3.90D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.84D-09    CP:  1.00D+00
 E= -2905.10240301780     Delta-E=        0.000000000027 Rises=F Damp=F
 DIIS: error= 1.51D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10240301793     IErMin=20 ErrMin= 1.51D-08
 ErrMax= 1.51D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-13 BMatP= 2.85D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.274D-06 0.230D-05 0.437D-04-0.372D-05-0.192D-03 0.198D-04
 Coeff-Com:  0.385D-03-0.132D-03-0.167D-02 0.674D-04 0.639D-02 0.191D-02
 Coeff-Com: -0.835D-02-0.121D-01 0.168D-01 0.725D-01-0.878D-01-0.248D+00
 Coeff-Com:  0.907D-01 0.117D+01
 Coeff:      0.274D-06 0.230D-05 0.437D-04-0.372D-05-0.192D-03 0.198D-04
 Coeff:      0.385D-03-0.132D-03-0.167D-02 0.674D-04 0.639D-02 0.191D-02
 Coeff:     -0.835D-02-0.121D-01 0.168D-01 0.725D-01-0.878D-01-0.248D+00
 Coeff:      0.907D-01 0.117D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.62D-09 MaxDP=6.70D-07 DE= 2.73D-11 OVMax= 3.20D-07

 Error on total polarization charges =  0.01720
 SCF Done:  E(UBHandHLYP) =  -2905.10240302     A.U. after   22 cycles
            NFock= 22  Conv=0.26D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900702212176D+03 PE=-1.115063545184D+04 EE= 3.206604424650D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Sat Jul 24 03:50:06 2021, MaxMem=  4294967296 cpu:      9984.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.99545001D+02


 **** Warning!!: The largest beta MO coefficient is  0.10393452D+03

 Leave Link  801 at Sat Jul 24 03:50:06 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sat Jul 24 03:50:07 2021, MaxMem=  4294967296 cpu:        21.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 03:50:07 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     253
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 04:04:45 2021, MaxMem=  4294967296 cpu:     13569.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 1.87D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.56D+01 5.26D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 4.04D-01 8.88D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.63D-03 9.39D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.70D-05 4.57D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.03D-07 4.64D-05.
    107 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.97D-09 3.15D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.07D-11 3.16D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.19D-13 2.31D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.07D-14 4.28D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.01D-15 1.81D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   871 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.54 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 05:29:56 2021, MaxMem=  4294967296 cpu:     80932.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     253
 Leave Link  701 at Sat Jul 24 05:30:17 2021, MaxMem=  4294967296 cpu:       322.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 05:30:18 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 05:40:01 2021, MaxMem=  4294967296 cpu:      9290.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 5.93905825D-01-2.96203472D+00-1.94845741D+00
 Polarizability= 2.45422360D+02-3.26524860D+00 2.08299702D+02
                -6.60627045D+00-2.40683325D+00 1.98886174D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000286477   -0.000100688   -0.000731495
      2        6          -0.000053575    0.000009430    0.000193085
      3        6           0.000014951    0.000035558    0.000011450
      4        1          -0.000064324    0.000007809   -0.000021406
      5        1           0.000009642    0.000008511   -0.000046361
      6        1           0.000023559    0.000024996   -0.000031917
      7        6          -0.000044029   -0.000136564   -0.000116230
      8        1          -0.000417805   -0.000475127    0.000226359
      9        1          -0.000101226   -0.000085966   -0.000034211
     10        1           0.000031848   -0.000079927   -0.000007458
     11        6           0.000609292   -0.000211870    0.000221479
     12        8           0.000058606   -0.000877405    0.000383873
     13        7          -0.000012429    0.000883265   -0.001428587
     14        1          -0.000137713    0.000567563    0.000651629
     15        1           0.000876877   -0.000267405    0.000052886
     16       29           0.000470509   -0.001160363   -0.000693374
     17        1          -0.000152995    0.000016683   -0.000023036
     18        1           0.000022672    0.000020880    0.000023941
     19        1           0.000048435   -0.000283379    0.000128431
     20        6          -0.000078739   -0.000015631   -0.000117376
     21        6           0.000007906   -0.000112217    0.000044804
     22        1          -0.000047647   -0.000017664    0.000009823
     23        6           0.000015812   -0.000075810   -0.000018996
     24        1           0.000023443   -0.000035485    0.000061610
     25        8          -0.000209312    0.000128267    0.000116773
     26        6          -0.000043140    0.000042101   -0.000357799
     27        1           0.000017040    0.000005376    0.000002217
     28        7           0.000100955   -0.000092524   -0.001021546
     29        6           0.000345976    0.000534987   -0.000706711
     30        8          -0.001767234    0.001282742    0.001180951
     31        1           0.000108667    0.000035868    0.000078814
     32        1          -0.000005312   -0.000000476    0.000033815
     33       17           0.000141583    0.000018663    0.001082104
     34        1          -0.000044666    0.000002288   -0.000120909
     35        1           0.000025919    0.000052184   -0.000134381
     36        8          -0.000184815    0.000260210    0.000150055
     37        1          -0.000023624    0.000010908   -0.000090303
     38        1           0.000145615    0.000566157    0.000195992
     39        1           0.000685877   -0.000447129    0.000026657
     40        1          -0.000110122   -0.000038816    0.000825345
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001767234 RMS     0.000415281
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 05:40:01 2021, MaxMem=  4294967296 cpu:         6.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.005755203 RMS     0.000863819
 Search for a local minimum.
 Step number   6 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .86382D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  1 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00224   0.00012   0.00127   0.00202   0.00232
     Eigenvalues ---    0.00249   0.00272   0.00346   0.00381   0.00659
     Eigenvalues ---    0.00731   0.01259   0.01930   0.01972   0.02129
     Eigenvalues ---    0.02304   0.03362   0.03663   0.03705   0.03781
     Eigenvalues ---    0.03915   0.04009   0.04112   0.04351   0.04446
     Eigenvalues ---    0.04494   0.04610   0.04702   0.04750   0.04766
     Eigenvalues ---    0.04790   0.04820   0.04873   0.04891   0.04951
     Eigenvalues ---    0.04989   0.05030   0.05089   0.05132   0.05848
     Eigenvalues ---    0.05919   0.06209   0.06513   0.08034   0.08285
     Eigenvalues ---    0.08501   0.09195   0.09559   0.10599   0.11145
     Eigenvalues ---    0.12601   0.12685   0.12960   0.13125   0.13452
     Eigenvalues ---    0.13674   0.13824   0.14679   0.15053   0.15235
     Eigenvalues ---    0.15669   0.15886   0.16087   0.16140   0.17363
     Eigenvalues ---    0.18528   0.18944   0.19143   0.19496   0.20099
     Eigenvalues ---    0.21069   0.21734   0.25460   0.25720   0.26665
     Eigenvalues ---    0.27327   0.28740   0.28919   0.30427   0.31543
     Eigenvalues ---    0.31745   0.32711   0.34155   0.34253   0.34758
     Eigenvalues ---    0.34827   0.34902   0.34984   0.35011   0.35197
     Eigenvalues ---    0.35333   0.35564   0.35612   0.35689   0.36042
     Eigenvalues ---    0.36173   0.36327   0.36543   0.36577   0.38003
     Eigenvalues ---    0.38384   0.41250   0.46516   0.47106   0.47519
     Eigenvalues ---    0.47598   0.49469   0.50652   0.54966   0.55026
     Eigenvalues ---    0.83493   0.86178   0.87419   1.10180
 Eigenvalue     1 is  -2.24D-03 should be greater than     0.000000 Eigenvector:
                          D57       D59       D58       D53       D51
   1                   -0.28888  -0.27538  -0.26243  -0.23446  -0.23199
                          D56       D54       D52       D50       D48
   1                   -0.22511  -0.22265  -0.21620  -0.21313  -0.21066
 RFO step:  Lambda=-3.00361825D-03 EMin=-2.23938240D-03
 Quintic linear search produced a step of -0.07151.
 Iteration  1 RMS(Cart)=  0.19175685 RMS(Int)=  0.00700138
 Iteration  2 RMS(Cart)=  0.01498986 RMS(Int)=  0.00011637
 Iteration  3 RMS(Cart)=  0.00006317 RMS(Int)=  0.00011355
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00011355
 ITry= 1 IFail=0 DXMaxC= 9.36D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91653   0.00072   0.00001   0.00038   0.00039   2.91692
    R2        2.86075  -0.00079  -0.00001   0.00262   0.00261   2.86337
    R3        2.78877  -0.00063  -0.00011  -0.00329  -0.00340   2.78537
    R4        2.05232  -0.00013  -0.00004   0.00071   0.00068   2.05299
    R5        2.88074   0.00001   0.00000   0.00163   0.00163   2.88237
    R6        2.88448  -0.00022  -0.00012  -0.00223  -0.00235   2.88214
    R7        2.05546  -0.00002   0.00005   0.00026   0.00031   2.05578
    R8        2.05234  -0.00001   0.00000   0.00014   0.00014   2.05248
    R9        2.05093   0.00001   0.00001   0.00013   0.00014   2.05107
   R10        2.04758   0.00003  -0.00002  -0.00001  -0.00003   2.04755
   R11        2.05482  -0.00028  -0.00005  -0.00219  -0.00224   2.05257
   R12        2.05237  -0.00007   0.00003  -0.00043  -0.00040   2.05197
   R13        2.04948   0.00002   0.00000   0.00046   0.00047   2.04995
   R14        2.28816  -0.00020  -0.00036  -0.00216  -0.00251   2.28565
   R15        2.46171   0.00033   0.00042   0.00283   0.00325   2.46496
   R16        1.90571   0.00003   0.00006   0.00029   0.00035   1.90605
   R17        1.91023   0.00010   0.00005  -0.00043  -0.00038   1.90985
   R18        3.79796   0.00009  -0.00030   0.00005  -0.00024   3.79772
   R19        3.79945  -0.00003   0.00023   0.01519   0.01542   3.81486
   R20        4.42165   0.00104  -0.00281  -0.02726  -0.03007   4.39158
   R21        2.05625  -0.00007  -0.00001   0.00039   0.00039   2.05663
   R22        2.04869   0.00001   0.00002  -0.00049  -0.00047   2.04822
   R23        2.05555  -0.00028  -0.00002  -0.00017  -0.00019   2.05536
   R24        2.88682  -0.00024  -0.00004   0.00053   0.00049   2.88731
   R25        2.04945   0.00002   0.00001  -0.00021  -0.00021   2.04924
   R26        2.88716  -0.00004  -0.00002   0.00012   0.00010   2.88726
   R27        2.91851  -0.00022   0.00009  -0.00099  -0.00090   2.91761
   R28        2.05520   0.00000  -0.00001  -0.00033  -0.00034   2.05486
   R29        2.04284   0.00001   0.00002  -0.00083  -0.00081   2.04204
   R30        2.05029   0.00000   0.00000   0.00008   0.00009   2.05037
   R31        2.45333  -0.00023  -0.00001  -0.00228  -0.00229   2.45104
   R32        1.81665  -0.00007   0.00001  -0.00004  -0.00003   1.81662
   R33        2.78928  -0.00237  -0.00001   0.00006   0.00005   2.78934
   R34        2.86747  -0.00158  -0.00002  -0.00309  -0.00311   2.86436
   R35        2.05850  -0.00003   0.00000   0.00056   0.00056   2.05906
   R36        1.90736   0.00020   0.00000  -0.00005  -0.00004   1.90731
   R37        1.90580  -0.00028   0.00001  -0.00052  -0.00051   1.90529
   R38        2.29450   0.00147   0.00000   0.00275   0.00275   2.29725
   R39        1.81568   0.00002  -0.00004  -0.00017  -0.00020   1.81548
    A1        2.00734   0.00174  -0.00006   0.02086   0.02080   2.02813
    A2        1.96164   0.00067  -0.00014   0.01168   0.01148   1.97312
    A3        1.90545  -0.00090   0.00000  -0.01432  -0.01422   1.89123
    A4        1.87343  -0.00222  -0.00006  -0.00850  -0.00883   1.86459
    A5        1.83845   0.00006   0.00033  -0.00699  -0.00663   1.83182
    A6        1.86891   0.00057  -0.00005  -0.00547  -0.00553   1.86339
    A7        1.96759  -0.00053   0.00008  -0.00533  -0.00525   1.96235
    A8        1.96571   0.00101  -0.00013   0.01708   0.01695   1.98267
    A9        1.81458  -0.00011   0.00010  -0.00273  -0.00263   1.81195
   A10        1.94947  -0.00023   0.00012  -0.00525  -0.00513   1.94434
   A11        1.86854   0.00029  -0.00005  -0.00070  -0.00078   1.86776
   A12        1.88844  -0.00047  -0.00013  -0.00382  -0.00397   1.88447
   A13        1.93954   0.00011   0.00000   0.00211   0.00211   1.94166
   A14        1.91016  -0.00005  -0.00003  -0.00062  -0.00065   1.90951
   A15        1.95187  -0.00006   0.00005  -0.00117  -0.00112   1.95075
   A16        1.88288  -0.00002  -0.00002  -0.00017  -0.00019   1.88269
   A17        1.89150  -0.00001  -0.00004  -0.00007  -0.00011   1.89140
   A18        1.88582   0.00002   0.00003  -0.00010  -0.00007   1.88575
   A19        1.96978  -0.00034  -0.00036   0.00104   0.00066   1.97045
   A20        1.94006   0.00022   0.00015   0.00318   0.00332   1.94338
   A21        1.91694  -0.00007   0.00009  -0.00480  -0.00471   1.91222
   A22        1.88337   0.00027   0.00023   0.00448   0.00469   1.88806
   A23        1.87149  -0.00005  -0.00010  -0.00447  -0.00458   1.86691
   A24        1.87866  -0.00003   0.00000   0.00042   0.00042   1.87909
   A25        2.14195  -0.00142   0.00027  -0.00288  -0.00263   2.13932
   A26        1.99874   0.00072  -0.00044   0.00109   0.00063   1.99937
   A27        2.14208   0.00070   0.00018   0.00147   0.00163   2.14371
   A28        1.91042  -0.00008  -0.00023   0.00294   0.00257   1.91299
   A29        1.91395  -0.00013  -0.00045   0.00881   0.00829   1.92225
   A30        1.95244   0.00038   0.00157   0.00359   0.00510   1.95754
   A31        1.84824   0.00038  -0.00008   0.00322   0.00322   1.85146
   A32        1.93742  -0.00049   0.00012  -0.01078  -0.01060   1.92682
   A33        1.89837  -0.00007  -0.00105  -0.00765  -0.00865   1.88972
   A34        1.67090   0.00088   0.00049  -0.00926  -0.00870   1.66220
   A35        1.67530   0.00000  -0.00112  -0.01928  -0.02033   1.65496
   A36        1.89136   0.00007   0.00008  -0.00115  -0.00107   1.89029
   A37        1.97618   0.00009   0.00000   0.00285   0.00284   1.97902
   A38        1.86901  -0.00003  -0.00003  -0.00014  -0.00018   1.86883
   A39        1.94226  -0.00022   0.00008  -0.00441  -0.00432   1.93794
   A40        1.87803   0.00007  -0.00005   0.00144   0.00140   1.87943
   A41        1.90316   0.00003  -0.00009   0.00153   0.00144   1.90460
   A42        1.88911   0.00002  -0.00012   0.00402   0.00390   1.89300
   A43        1.90229  -0.00001  -0.00001  -0.00177  -0.00179   1.90050
   A44        1.88515  -0.00004  -0.00010   0.00003  -0.00007   1.88508
   A45        1.90271   0.00004   0.00006  -0.00260  -0.00252   1.90019
   A46        1.94217   0.00000   0.00036  -0.00830  -0.00793   1.93424
   A47        1.94126  -0.00001  -0.00020   0.00866   0.00845   1.94971
   A48        1.92407  -0.00002  -0.00006   0.00199   0.00193   1.92599
   A49        1.96892  -0.00004  -0.00004   0.00125   0.00122   1.97014
   A50        1.91091  -0.00003   0.00008  -0.00338  -0.00330   1.90761
   A51        1.89179   0.00004   0.00000   0.00038   0.00037   1.89216
   A52        1.87997   0.00004   0.00003   0.00008   0.00011   1.88008
   A53        1.88572   0.00001   0.00000  -0.00039  -0.00039   1.88533
   A54        1.92509   0.00012   0.00002   0.00138   0.00140   1.92649
   A55        2.00748   0.00264   0.00018  -0.00524  -0.00507   2.00241
   A56        2.02272   0.00207  -0.00037   0.00966   0.00929   2.03202
   A57        1.89111  -0.00105   0.00017  -0.00070  -0.00053   1.89058
   A58        1.85402  -0.00484   0.00012  -0.00025  -0.00012   1.85390
   A59        1.86111   0.00023   0.00000   0.00019   0.00019   1.86130
   A60        1.81133   0.00071  -0.00010  -0.00423  -0.00434   1.80699
   A61        1.99192  -0.00576   0.00037   0.00544   0.00557   1.99749
   A62        1.82310   0.00131  -0.00083  -0.00538  -0.00595   1.81715
   A63        1.93148   0.00223   0.00031   0.00262   0.00323   1.93471
   A64        1.93960   0.00196   0.00016   0.00498   0.00473   1.94433
   A65        1.91557   0.00176   0.00009  -0.00506  -0.00531   1.91025
   A66        1.85583  -0.00123  -0.00017  -0.00298  -0.00264   1.85319
   A67        2.02744   0.00132  -0.00008   0.00426   0.00417   2.03161
   A68        2.13124   0.00154   0.00003  -0.00213  -0.00210   2.12914
   A69        2.12365  -0.00284   0.00004  -0.00224  -0.00221   2.12144
   A70        1.92405   0.00005  -0.00016  -0.00090  -0.00107   1.92298
   A71        3.34620   0.00088  -0.00063  -0.02854  -0.02903   3.31717
   A72        3.19126  -0.00170  -0.00159  -0.01379  -0.01553   3.17574
    D1       -1.41153  -0.00029   0.00098   0.02356   0.02465  -1.38688
    D2        0.81396  -0.00019   0.00110   0.02632   0.02752   0.84148
    D3        2.85416  -0.00032   0.00094   0.02852   0.02957   2.88373
    D4        2.72096   0.00079   0.00122   0.00882   0.00994   2.73090
    D5       -1.33674   0.00089   0.00134   0.01157   0.01281  -1.32393
    D6        0.70346   0.00076   0.00118   0.01378   0.01487   0.71833
    D7        0.64994   0.00026   0.00137   0.01782   0.01918   0.66912
    D8        2.87543   0.00036   0.00149   0.02057   0.02204   2.89747
    D9       -1.36756   0.00023   0.00133   0.02278   0.02410  -1.34346
   D10       -2.32598  -0.00019   0.00159  -0.07281  -0.07120  -2.39718
   D11        0.84577  -0.00011   0.00147  -0.06152  -0.06004   0.78573
   D12       -0.12897   0.00017   0.00132  -0.04913  -0.04785  -0.17682
   D13        3.04278   0.00025   0.00120  -0.03785  -0.03669   3.00609
   D14        1.85846  -0.00013   0.00139  -0.06230  -0.06089   1.79757
   D15       -1.25298  -0.00005   0.00127  -0.05101  -0.04973  -1.30270
   D16       -1.40268   0.00051   0.00608   0.08004   0.08603  -1.31665
   D17        0.61784   0.00086   0.00560   0.09056   0.09614   0.71398
   D18        2.72562   0.00093   0.00499   0.08925   0.09425   2.81986
   D19        2.65653  -0.00053   0.00629   0.05123   0.05752   2.71405
   D20       -1.60614  -0.00019   0.00581   0.06175   0.06763  -1.53851
   D21        0.50164  -0.00011   0.00521   0.06044   0.06573   0.56738
   D22        0.68968   0.00016   0.00596   0.06574   0.07163   0.76131
   D23        2.71020   0.00051   0.00548   0.07625   0.08173   2.79193
   D24       -1.46521   0.00058   0.00487   0.07494   0.07984  -1.38537
   D25       -0.92716   0.00031   0.00051   0.00981   0.01031  -0.91685
   D26       -3.00489   0.00029   0.00055   0.00911   0.00966  -2.99523
   D27        1.18919   0.00034   0.00050   0.01039   0.01088   1.20007
   D28        3.12199  -0.00044   0.00053  -0.00468  -0.00415   3.11784
   D29        1.04427  -0.00046   0.00056  -0.00538  -0.00481   1.03946
   D30       -1.04484  -0.00041   0.00051  -0.00410  -0.00358  -1.04842
   D31        1.05770   0.00009   0.00065   0.00335   0.00399   1.06170
   D32       -1.02002   0.00007   0.00068   0.00265   0.00334  -1.01669
   D33       -3.10913   0.00011   0.00063   0.00393   0.00456  -3.10457
   D34        0.88436   0.00035   0.00254   0.02671   0.02925   0.91361
   D35       -1.23447   0.00008   0.00239   0.01784   0.02023  -1.21424
   D36        2.97156   0.00002   0.00224   0.01841   0.02066   2.99221
   D37        3.11939   0.00028   0.00264   0.02923   0.03187  -3.13192
   D38        1.00056   0.00000   0.00250   0.02036   0.02284   1.02341
   D39       -1.07660  -0.00005   0.00235   0.02093   0.02327  -1.05332
   D40       -1.11142   0.00021   0.00257   0.02296   0.02553  -1.08589
   D41        3.05293  -0.00006   0.00242   0.01409   0.01651   3.06944
   D42        0.97577  -0.00012   0.00227   0.01466   0.01694   0.99271
   D43        3.10042   0.00001  -0.00001  -0.00442  -0.00444   3.09598
   D44       -0.01101   0.00014  -0.00013   0.00695   0.00683  -0.00418
   D45        1.25202   0.00040  -0.00865   0.02770   0.01906   1.27108
   D46       -0.88756   0.00058  -0.00958   0.02912   0.01978  -0.86778
   D47       -2.91436   0.00043  -0.00894   0.03588   0.02685  -2.88751
   D48       -2.53386   0.00013  -0.00202   0.13853   0.13658  -2.39728
   D49        1.59462   0.00122  -0.00093   0.14637   0.14502   1.73964
   D50       -0.43277   0.00014  -0.00095   0.14836   0.14786  -0.28491
   D51        1.53909  -0.00018  -0.00326   0.15111   0.14772   1.68682
   D52       -0.61561   0.00092  -0.00217   0.15895   0.15617  -0.45944
   D53       -2.64300  -0.00016  -0.00218   0.16094   0.15901  -2.48399
   D54       -0.47310   0.00021  -0.00177   0.15434   0.15268  -0.32043
   D55       -2.62780   0.00130  -0.00068   0.16218   0.16112  -2.46668
   D56        1.62799   0.00023  -0.00070   0.16417   0.16396   1.79195
   D57        2.41975   0.00030   0.00716   0.12510   0.13230   2.55205
   D58        0.29811   0.00030   0.00731   0.11947   0.12730   0.42541
   D59       -1.69250   0.00003   0.00782   0.12459   0.13206  -1.56044
   D60       -0.94041   0.00001  -0.00075   0.00464   0.00389  -0.93652
   D61       -3.00733  -0.00001  -0.00071   0.00593   0.00523  -3.00211
   D62        1.12843  -0.00003  -0.00074   0.00231   0.00156   1.12999
   D63       -3.07591   0.00002  -0.00091   0.00738   0.00647  -3.06943
   D64        1.14035   0.00001  -0.00087   0.00867   0.00781   1.14816
   D65       -1.00707  -0.00002  -0.00090   0.00505   0.00414  -1.00293
   D66        1.13832   0.00005  -0.00085   0.00731   0.00646   1.14478
   D67       -0.92861   0.00003  -0.00081   0.00860   0.00780  -0.92081
   D68       -3.07603   0.00001  -0.00084   0.00498   0.00413  -3.07190
   D69       -3.09091  -0.00006   0.00014  -0.00884  -0.00870  -3.09961
   D70        1.07475  -0.00007   0.00022  -0.01162  -0.01140   1.06335
   D71       -1.02574  -0.00004   0.00018  -0.00960  -0.00942  -1.03516
   D72       -1.03227  -0.00002   0.00002  -0.00651  -0.00648  -1.03875
   D73        3.13339  -0.00003   0.00010  -0.00928  -0.00918   3.12421
   D74        1.03290   0.00000   0.00007  -0.00727  -0.00720   1.02570
   D75        1.11569   0.00001   0.00039  -0.01301  -0.01263   1.10306
   D76       -1.00183   0.00000   0.00046  -0.01579  -0.01533  -1.01716
   D77       -3.10232   0.00003   0.00043  -0.01377  -0.01335  -3.11567
   D78        1.41758  -0.00135   0.00167  -0.03998  -0.03831   1.37927
   D79       -0.75896   0.00130   0.00167  -0.04357  -0.04190  -0.80086
   D80       -2.78540  -0.00011   0.00191  -0.04359  -0.04168  -2.82707
   D81       -0.65363  -0.00134   0.00167  -0.04007  -0.03841  -0.69204
   D82       -2.83017   0.00130   0.00167  -0.04366  -0.04199  -2.87217
   D83        1.42658  -0.00011   0.00191  -0.04368  -0.04177   1.38480
   D84       -2.77879  -0.00140   0.00149  -0.03700  -0.03550  -2.81430
   D85        1.32785   0.00125   0.00148  -0.04059  -0.03909   1.28876
   D86       -0.69859  -0.00016   0.00172  -0.04060  -0.03887  -0.73746
   D87       -3.08810  -0.00023   0.00034   0.00130   0.00163  -3.08647
   D88        0.00948   0.00006   0.00009  -0.00166  -0.00157   0.00791
   D89       -2.67376   0.00065   0.00133   0.06864   0.06998  -2.60377
   D90       -0.61777  -0.00015   0.00063   0.06892   0.06947  -0.54830
   D91        1.43001   0.00061   0.00057   0.06511   0.06576   1.49578
   D92       -0.41137   0.00135   0.00107   0.07740   0.07848  -0.33289
   D93        1.64461   0.00056   0.00037   0.07767   0.07796   1.72258
   D94       -2.59079   0.00131   0.00031   0.07387   0.07426  -2.51653
   D95        1.51262   0.00018   0.00101   0.07261   0.07363   1.58624
   D96       -2.71459  -0.00061   0.00031   0.07289   0.07311  -2.64147
   D97       -0.66680   0.00014   0.00025   0.06908   0.06941  -0.59739
   D98       -0.56903   0.00029  -0.00065  -0.02350  -0.02414  -0.59317
   D99        2.61636  -0.00012  -0.00041  -0.02056  -0.02095   2.59541
   D100      -2.82257  -0.00071  -0.00071  -0.02365  -0.02436  -2.84693
   D101       0.36282  -0.00112  -0.00047  -0.02070  -0.02117   0.34164
   D102       1.50180   0.00060  -0.00072  -0.02201  -0.02273   1.47906
   D103      -1.59600   0.00019  -0.00047  -0.01907  -0.01955  -1.61554
         Item               Value     Threshold  Converged?
 Maximum Force            0.005755     0.000450     NO 
 RMS     Force            0.000864     0.000300     NO 
 Maximum Displacement     0.935534     0.001800     NO 
 RMS     Displacement     0.194959     0.001200     NO 
 Predicted change in Energy=-1.628168D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 05:40:02 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.916270   -0.334375    0.380835
      2          6           0       -4.166356   -0.961366   -0.272435
      3          6           0       -5.460891   -0.312166    0.206320
      4          1           0       -5.516956   -0.298977    1.290919
      5          1           0       -6.307961   -0.880780   -0.164086
      6          1           0       -5.556871    0.705536   -0.152951
      7          6           0       -4.099112   -1.011875   -1.795276
      8          1           0       -3.190009   -1.478942   -2.162911
      9          1           0       -4.167872   -0.017978   -2.227161
     10          1           0       -4.930872   -1.594661   -2.176449
     11          6           0       -2.443464    0.980568   -0.205081
     12          8           0       -1.275152    1.222220   -0.404011
     13          7           0       -1.753703   -1.240416    0.389437
     14          1           0       -1.879210   -1.945308    1.099879
     15          1           0       -1.692483   -1.736212   -0.489112
     16         29           0       -0.026465   -0.254524    0.678286
     17          1           0        4.424538   -0.399115    0.885250
     18          1           0        3.872264    1.904265    1.613625
     19          1           0        4.133392    2.499009   -0.022342
     20          6           0        4.417253    1.730443    0.692999
     21          6           0        4.198607    0.333863    0.113147
     22          1           0        4.980255    0.878030   -1.827286
     23          6           0        5.157529    0.129571   -1.058659
     24          1           0        5.069003   -0.849037   -1.508306
     25          8           0        3.165554   -2.089191   -1.063922
     26          6           0        2.727185    0.140517   -0.312593
     27          1           0        5.470224    1.861413    0.916710
     28          7           0        1.735358    0.728571    0.608929
     29          6           0        2.279183   -1.285732   -0.562826
     30          8           0        1.135611   -1.639647   -0.351174
     31          1           0        2.777669   -2.952508   -1.232309
     32          1           0        6.178570    0.248282   -0.711340
     33         17           0       -0.404654    0.180888    2.929509
     34          1           0       -4.167452   -1.984359    0.097624
     35          1           0       -3.147747   -0.111769    1.418680
     36          8           0       -3.392962    1.845923   -0.431066
     37          1           0       -3.020765    2.667364   -0.762225
     38          1           0        2.583124    0.626012   -1.277368
     39          1           0        2.064066    0.712243    1.563069
     40          1           0        1.595549    1.699641    0.376519
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543565   0.000000
     3  C    2.550695   1.525284   0.000000
     4  H    2.755554   2.169552   1.086127   0.000000
     5  H    3.478371   2.145858   1.085381   1.755342   0.000000
     6  H    2.887753   2.174022   1.083515   1.759375   1.755181
     7  C    2.567797   1.525161   2.520004   3.470318   2.748996
     8  H    2.802786   2.189757   3.483034   4.328503   3.751629
     9  H    2.910027   2.170469   2.771331   3.778343   3.095268
    10  H    3.490937   2.147281   2.757409   3.747657   2.540788
    11  C    1.515228   2.596921   3.308365   3.649877   4.289596
    12  O    2.394210   3.625523   4.499695   4.814534   5.459793
    13  N    1.473956   2.517307   3.826019   3.982594   4.601847
    14  H    2.046368   2.842960   4.036587   3.997511   4.727014
    15  H    2.054168   2.601419   4.088084   4.456540   4.705320
    16  Cu   2.906171   4.306065   5.455187   5.524744   6.368594
    17  H    7.358403   8.686761   9.909098   9.950272  10.794427
    18  H    7.253652   8.740049   9.695403   9.649656  10.702976
    19  H    7.608439   8.995696  10.000263  10.133243  10.975651
    20  C    7.625056   9.047443  10.098853  10.156996  11.071734
    21  C    7.151201   8.473423   9.681526   9.807130  10.580179
    22  H    8.288597   9.458405  10.703722  11.013628  11.544846
    23  C    8.214232   9.420356  10.702623  10.938409  11.544632
    24  H    8.221819   9.318360  10.682080  10.963610  11.456144
    25  O    6.492710   7.460250   8.898701   9.172574   9.592572
    26  C    5.705694   6.981165   8.216981   8.410129   9.093897
    27  H    8.685732  10.111668  11.167739  11.203814  12.141392
    28  N    4.776979   6.201848   7.282255   7.356428   8.239087
    29  C    5.365473   6.460225   7.838888   8.074023   8.605929
    30  O    4.319411   5.345757   6.751803   6.982157   7.484494
    31  H    6.471306   7.287351   8.770116   9.066902   9.379863
    32  H    9.178695  10.424652  11.689023  11.878294  12.549411
    33  Cl   3.615169   5.070265   5.764060   5.389887   6.748815
    34  H    2.090003   1.087870   2.116845   2.466907   2.422428
    35  H    1.086397   2.149244   2.619277   2.380026   3.617110
    36  O    2.374893   2.916191   3.056131   3.475224   4.000426
    37  H    3.213711   3.836659   3.971132   4.386975   4.873680
    38  H    5.823686   7.006079   8.233328   8.547690   9.086320
    39  H    5.224637   6.707325   7.714607   7.653008   8.695495
    40  H    4.949116   6.379784   7.339597   7.444349   8.331645
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.787793   0.000000
     8  H    3.796566   1.086175   0.000000
     9  H    2.599065   1.085856   1.759193   0.000000
    10  H    3.126871   1.084784   1.744758   1.752333   0.000000
    11  C    3.125966   3.039690   3.231039   2.838923   4.087211
    12  O    4.320083   3.860252   3.749224   3.637279   4.943748
    13  N    4.306390   3.213432   2.938426   3.764193   4.099227
    14  H    4.703376   3.765791   3.547040   4.474569   4.491093
    15  H    4.583517   2.832417   2.260613   3.478604   3.654354
    16  Cu   5.674334   4.824785   4.424885   5.064467   5.830840
    17  H   10.095873   8.956189   8.272765   9.146687   9.915999
    18  H    9.667798   9.146983   8.693906   9.115395  10.203055
    19  H    9.855699   9.123800   8.604553   8.950276  10.176404
    20  C   10.062266   9.286565   8.736521   9.235187  10.328479
    21  C    9.766181   8.620048   7.940928   8.694757   9.607749
    22  H   10.670716   9.274033   8.510063   9.200596  10.220889
    23  C   10.768027   9.355795   8.572518   9.399482  10.295546
    24  H   10.824180   9.174050   8.308824   9.302003  10.049869
    25  O    9.204404   7.380438   6.478685   7.708578   8.187453
    26  C    8.304837   7.079879   6.407769   7.157688   8.070356
    27  H   11.138988  10.352915   9.779656  10.310623  11.388367
    28  N    7.331957   6.546022   6.067574   6.591576   7.589095
    29  C    8.095485   6.502044   5.701724   6.778033   7.394871
    30  O    7.094257   5.466430   4.692462   5.854577   6.335288
    31  H    9.165744   7.167504   6.216960   7.605375   7.883956
    32  H   11.757612  10.411228   9.636422  10.460280  11.356174
    33  Cl   6.026786   6.115169   6.037050   6.386908   7.050534
    34  H    3.037895   2.129193   2.514132   3.044878   2.430243
    35  H    2.990299   3.470562   3.833894   3.787032   4.278254
    36  O    2.461774   3.244492   3.754358   2.701957   4.153209
    37  H    3.263712   3.970747   4.379774   3.266949   4.879897
    38  H    8.217674   6.899506   6.208388   6.847830   7.886690
    39  H    7.811751   7.227436   6.803641   7.330493   8.260446
    40  H    7.240559   6.670696   6.281215   6.553349   7.743658
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.209514   0.000000
    13  N    2.400415   2.631187   0.000000
    14  H    3.253007   3.558062   1.008639   0.000000
    15  H    2.832938   2.988933   1.010648   1.613531   0.000000
    16  Cu   2.854413   2.216159   2.009669   2.543454   2.516711
    17  H    7.089556   6.064436   6.254941   6.494153   6.410511
    18  H    6.636967   5.570630   6.560423   6.939928   6.974309
    19  H    6.752340   5.570297   6.986469   7.560603   7.217742
    20  C    6.959763   5.819380   6.855570   7.302201   7.123479
    21  C    6.681063   5.569440   6.163171   6.565678   6.273187
    22  H    7.599584   6.424507   7.399180   7.974447   7.290433
    23  C    7.695965   6.557577   7.192980   7.647229   7.122373
    24  H    7.841110   6.764456   7.092525   7.502140   6.895181
    25  O    6.451520   5.578601   5.199207   5.491118   4.904643
    26  C    5.239548   4.146943   4.741116   5.250202   4.804866
    27  H    8.041192   6.903113   7.879371   8.278821   8.137790
    28  N    4.264818   3.214484   4.012310   4.522805   4.362448
    29  C    5.250476   4.352969   4.144035   4.526794   3.997812
    30  O    4.438091   3.742305   3.009323   3.359782   2.833103
    31  H    6.616987   5.877056   5.108293   5.304723   4.691906
    32  H    8.667872   7.523361   8.145482   8.545184   8.120411
    33  Cl   3.823858   3.599235   3.208115   3.169002   4.125621
    34  H    3.443044   4.347319   2.542595   2.498417   2.555642
    35  H    2.079859   2.933998   2.067981   2.252262   2.897633
    36  O    1.304398   2.207908   3.589691   4.359893   3.965688
    37  H    1.867878   2.294325   4.266440   5.103658   4.607646
    38  H    5.151903   4.000563   5.006981   5.672338   4.947956
    39  H    4.849349   3.908946   4.445858   4.777714   4.931333
    40  H    4.143544   3.012986   4.456634   5.087520   4.833793
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.458158   0.000000
    18  H    4.553604   2.478124   0.000000
    19  H    5.037582   3.050839   1.760198   0.000000
    20  C    4.866923   2.138231   1.083872   1.087650   0.000000
    21  C    4.303116   1.088322   2.196382   2.170362   1.527897
    22  H    5.712076   3.049225   3.757748   2.569547   2.719451
    23  C    5.480720   2.143728   3.455799   2.781555   2.485781
    24  H    5.576596   2.519301   4.331202   3.780592   3.453149
    25  O    4.073116   2.870657   4.859669   4.803455   4.386699
    26  C    2.953047   2.146402   2.851724   2.761187   2.528915
    27  H    5.894712   2.490871   1.743848   1.753702   1.084412
    28  N    2.018739   2.929116   2.637808   3.046887   2.864153
    29  C    2.814207   2.735976   4.177431   4.249057   3.904581
    30  O    2.080571   3.726219   4.889684   5.120869   4.818400
    31  H    4.335050   3.703519   5.734608   5.746394   5.322131
    32  H    6.378583   2.458628   3.669712   3.118211   2.696517
    33  Cl   2.323922   5.276030   4.795165   5.889055   5.536595
    34  H    4.525182   8.772437   9.058514   9.434988   9.372907
    35  H    3.211069   7.596487   7.306363   7.868144   7.819820
    36  O    4.120175   8.239308   7.547693   7.565685   7.891534
    37  H    4.424741   8.218881   7.330813   7.194284   7.636727
    38  H    3.377851   3.019703   3.413744   2.736154   2.909663
    39  H    2.467347   2.695623   2.166345   3.160407   2.707627
    40  H    2.557490   3.559040   2.599179   2.690488   2.839563
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.161567   0.000000
    23  C    1.527873   1.087384   0.000000
    24  H    2.187682   1.758519   1.080598   0.000000
    25  O    2.885114   3.560937   2.981761   2.314860   0.000000
    26  C    1.543930   2.813280   2.542303   2.809458   2.393378
    27  H    2.143860   2.955778   2.645589   3.658992   4.984143
    28  N    2.543460   4.060399   3.853687   4.252613   3.575426
    29  C    2.600811   3.684633   3.245583   2.977873   1.297034
    30  O    3.673184   4.826893   4.450448   4.175594   2.197900
    31  H    3.824860   4.458521   3.897832   3.122655   0.961314
    32  H    2.146475   1.754388   1.085011   1.752257   3.829669
    33  Cl   5.398639   7.218750   6.844413   7.121507   5.817829
    34  H    8.681321   9.776456   9.631248   9.443519   7.425170
    35  H    7.474752   8.807975   8.670240   8.753616   7.066207
    36  O    7.759795   8.543829   8.743605   8.945843   7.674618
    37  H    7.637463   8.267551   8.568124   8.852460   7.809378
    38  H    2.151433   2.472278   2.630940   2.899775   2.785159
    39  H    2.608009   4.475059   4.096642   4.571716   3.995296
    40  H    2.951376   4.121654   4.148801   4.702468   4.346841
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.463660   0.000000
    28  N    1.476053   3.915008   0.000000
    29  C    1.515754   4.719777   2.392943   0.000000
    30  O    2.388217   5.714353   2.624872   1.215651   0.000000
    31  H    3.227263   5.919627   4.245812   1.864092   2.279552
    32  H    3.476013   2.398852   4.660034   4.192908   5.396798
    33  Cl   4.507912   6.433484   3.203857   4.642236   4.055816
    34  H    7.226298  10.408922   6.516486   6.517927   5.333172
    35  H    6.129909   8.855216   5.020616   5.895432   4.879954
    36  O    6.354419   8.965089   5.350676   6.480575   5.715204
    37  H    6.294923   8.692829   5.315984   6.614845   5.999564
    38  H    1.089609   3.830867   2.070590   2.063423   2.843649
    39  H    2.069954   3.652435   1.009306   2.925339   3.171395
    40  H    2.046055   3.915493   1.008235   3.203463   3.448467
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.699212   0.000000
    33  Cl   6.104595   7.523241   0.000000
    34  H    7.137278  10.615049   5.183292   0.000000
    35  H    7.085768   9.573234   3.145284   2.508303   0.000000
    36  O    7.857711   9.707998   4.795392   3.943401   2.704487
    37  H    8.088620   9.512219   5.162896   4.867521   3.534975
    38  H    3.584087   3.659275   5.179070   7.367151   6.376196
    39  H    4.664094   4.724123   2.871250   6.946295   5.278526
    40  H    5.062433   4.928890   3.581226   6.845569   5.183258
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960709   0.000000
    38  H    6.157761   5.986323   0.000000
    39  H    5.919541   5.923259   2.888761   0.000000
    40  H    5.055575   4.852173   2.205295   1.613185   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.98D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.847061    0.032318    0.232217
      2          6           0       -4.110617   -0.850825    0.310195
      3          6           0       -5.389914   -0.060360    0.055139
      4          1           0       -5.448344    0.812384    0.699016
      5          1           0       -6.249843   -0.688097    0.266138
      6          1           0       -5.459831    0.269664   -0.974521
      7          6           0       -4.040840   -2.095392   -0.568611
      8          1           0       -3.142635   -2.682282   -0.399602
      9          1           0       -4.083952   -1.837953   -1.622627
     10          1           0       -4.885786   -2.740468   -0.352509
     11          6           0       -2.340461    0.354047   -1.159100
     12          8           0       -1.166043    0.326480   -1.447035
     13          7           0       -1.707253   -0.523394    0.983593
     14          1           0       -1.851905   -0.381760    1.971707
     15          1           0       -1.656104   -1.523693    0.848705
     16         29           0        0.043083    0.280141    0.409636
     17          1           0        4.488626    0.300045    0.744176
     18          1           0        3.991594    2.279384   -0.661624
     19          1           0        4.271416    1.332111   -2.118563
     20          6           0        4.534420    1.433872   -1.068108
     21          6           0        4.282796    0.130809   -0.311020
     22          1           0        5.082488   -1.096316   -1.900683
     23          6           0        5.239302   -0.938576   -0.836291
     24          1           0        5.127755   -1.887015   -0.330609
     25          8           0        3.193153   -2.257787    0.885294
     26          6           0        2.808115   -0.306156   -0.445548
     27          1           0        5.589744    1.677611   -1.014883
     28          7           0        1.828817    0.796172   -0.377873
     29          6           0        2.325649   -1.361589    0.529541
     30          8           0        1.173159   -1.392048    0.915092
     31          1           0        2.784485   -2.908616    1.462821
     32          1           0        6.262093   -0.603359   -0.699267
     33         17           0       -0.329856    2.341596    1.415585
     34          1           0       -4.137903   -1.174197    1.348534
     35          1           0       -3.075560    0.996636    0.677343
     36          8           0       -3.267729    0.709236   -2.004955
     37          1           0       -2.874531    0.936998   -2.851408
     38          1           0        2.678498   -0.779497   -1.418377
     39          1           0        2.154639    1.542170    0.218808
     40          1           0        1.713616    1.199648   -1.294647
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6221083      0.1665558      0.1562190
 Leave Link  202 at Sat Jul 24 05:40:02 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2137.2084289878 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2737
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.18D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     157
 GePol: Fraction of low-weight points (<1% of avg)   =       5.74%
 GePol: Cavity surface area                          =    371.377 Ang**2
 GePol: Cavity volume                                =    400.884 Ang**3
 Leave Link  301 at Sat Jul 24 05:40:02 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.04D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   587   587   587   587   587 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sat Jul 24 05:40:04 2021, MaxMem=  4294967296 cpu:        30.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 05:40:04 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997368    0.072179    0.003367    0.006052 Ang=   8.32 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75534122310    
 Leave Link  401 at Sat Jul 24 05:40:11 2021, MaxMem=  4294967296 cpu:       101.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22473507.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.11D-15 for   2727.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.12D-15 for   1988    872.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2727.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.03D-12 for   2228   2173.
 E= -2904.99600946364    
 DIIS: error= 6.00D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.99600946364     IErMin= 1 ErrMin= 6.00D-03
 ErrMax= 6.00D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-01 BMatP= 2.94D-01
 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.00D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.463 Goal=   None    Shift=    0.000
 Gap=     0.461 Goal=   None    Shift=    0.000
 GapD=    0.461 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.92D-03 MaxDP=9.08D-01              OVMax= 6.08D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.28D-03    CP:  1.10D+00
 E= -2905.09863716221     Delta-E=       -0.102627698570 Rises=F Damp=F
 DIIS: error= 1.35D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09863716221     IErMin= 2 ErrMin= 1.35D-03
 ErrMax= 1.35D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-03 BMatP= 2.94D-01
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.35D-02
 Coeff-Com: -0.847D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.836D-01 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.19D-04 MaxDP=9.24D-02 DE=-1.03D-01 OVMax= 1.38D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.34D-04    CP:  1.10D+00  1.07D+00
 E= -2905.10194591005     Delta-E=       -0.003308747833 Rises=F Damp=F
 DIIS: error= 1.08D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10194591005     IErMin= 3 ErrMin= 1.08D-03
 ErrMax= 1.08D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-03 BMatP= 8.02D-03
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02
 Coeff-Com: -0.575D-01 0.533D+00 0.524D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.568D-01 0.528D+00 0.529D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.83D-04 MaxDP=3.92D-02 DE=-3.31D-03 OVMax= 8.05D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.38D-04    CP:  1.10D+00  1.08D+00  8.73D-01
 E= -2905.10279833498     Delta-E=       -0.000852424937 Rises=F Damp=F
 DIIS: error= 5.00D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10279833498     IErMin= 4 ErrMin= 5.00D-04
 ErrMax= 5.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-04 BMatP= 5.64D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.00D-03
 Coeff-Com: -0.108D-01 0.353D-01 0.248D+00 0.728D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.107D-01 0.351D-01 0.246D+00 0.729D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.91D-05 MaxDP=1.61D-02 DE=-8.52D-04 OVMax= 4.81D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.91D-05    CP:  1.10D+00  1.08D+00  9.72D-01  1.09D+00
 E= -2905.10294325096     Delta-E=       -0.000144915973 Rises=F Damp=F
 DIIS: error= 4.23D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10294325096     IErMin= 5 ErrMin= 4.23D-04
 ErrMax= 4.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 7.36D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.23D-03
 Coeff-Com:  0.310D-02-0.642D-01 0.564D-01 0.375D+00 0.630D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.308D-02-0.640D-01 0.562D-01 0.373D+00 0.632D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.92D-05 MaxDP=3.77D-03 DE=-1.45D-04 OVMax= 4.22D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.43D-05    CP:  1.10D+00  1.08D+00  9.95D-01  1.12D+00  9.41D-01
 E= -2905.10300461442     Delta-E=       -0.000061363461 Rises=F Damp=F
 DIIS: error= 3.76D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10300461442     IErMin= 6 ErrMin= 3.76D-04
 ErrMax= 3.76D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-05 BMatP= 1.62D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.76D-03
 Coeff-Com:  0.220D-02-0.276D-01-0.291D-03 0.579D-01 0.259D+00 0.709D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.220D-02-0.275D-01-0.290D-03 0.577D-01 0.258D+00 0.710D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.76D-05 MaxDP=5.15D-03 DE=-6.14D-05 OVMax= 3.95D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.72D-05    CP:  1.10D+00  1.08D+00  1.01D+00  1.12D+00  1.00D+00
                    CP:  1.16D+00
 E= -2905.10304349182     Delta-E=       -0.000038877399 Rises=F Damp=F
 DIIS: error= 3.49D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10304349182     IErMin= 7 ErrMin= 3.49D-04
 ErrMax= 3.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 4.14D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.49D-03
 Coeff-Com: -0.111D-02 0.321D-01-0.355D-01-0.234D+00-0.345D+00 0.273D+00
 Coeff-Com:  0.131D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.111D-02 0.320D-01-0.354D-01-0.233D+00-0.344D+00 0.272D+00
 Coeff:      0.131D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.98D-05 MaxDP=4.36D-03 DE=-3.89D-05 OVMax= 8.68D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.25D-05    CP:  1.10D+00  1.08D+00  1.03D+00  1.12D+00  1.27D+00
                    CP:  1.64D+00  1.82D+00
 E= -2905.10311409564     Delta-E=       -0.000070603828 Rises=F Damp=F
 DIIS: error= 2.77D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10311409564     IErMin= 8 ErrMin= 2.77D-04
 ErrMax= 2.77D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 2.69D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.77D-03
 Coeff-Com: -0.156D-02 0.194D-01 0.150D-02-0.235D-01-0.198D+00-0.542D+00
 Coeff-Com: -0.114D+00 0.186D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.156D-02 0.194D-01 0.149D-02-0.235D-01-0.197D+00-0.541D+00
 Coeff:     -0.114D+00 0.186D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.23D-05 MaxDP=7.07D-03 DE=-7.06D-05 OVMax= 1.37D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.22D-05    CP:  1.10D+00  1.09D+00  1.05D+00  1.12D+00  1.54D+00
                    CP:  2.37D+00  2.85D+00  2.81D+00
 E= -2905.10319489127     Delta-E=       -0.000080795623 Rises=F Damp=F
 DIIS: error= 1.76D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10319489127     IErMin= 9 ErrMin= 1.76D-04
 ErrMax= 1.76D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-06 BMatP= 1.66D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03
 Coeff-Com:  0.420D-03-0.232D-01 0.389D-01 0.211D+00 0.265D+00-0.574D+00
 Coeff-Com: -0.129D+01 0.877D+00 0.150D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.419D-03-0.232D-01 0.389D-01 0.211D+00 0.265D+00-0.573D+00
 Coeff:     -0.129D+01 0.875D+00 0.149D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.69D-05 MaxDP=5.14D-03 DE=-8.08D-05 OVMax= 1.69D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.66D-05    CP:  1.10D+00  1.09D+00  1.06D+00  1.11D+00  1.79D+00
                    CP:  2.84D+00  3.00D+00  3.00D+00  2.06D+00
 E= -2905.10324723845     Delta-E=       -0.000052347180 Rises=F Damp=F
 DIIS: error= 5.89D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10324723845     IErMin=10 ErrMin= 5.89D-05
 ErrMax= 5.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-06 BMatP= 8.71D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.626D-03-0.142D-01 0.141D-01 0.724D-01 0.158D+00-0.230D-01
 Coeff-Com: -0.365D+00-0.346D+00 0.511D+00 0.992D+00
 Coeff:      0.626D-03-0.142D-01 0.141D-01 0.724D-01 0.158D+00-0.230D-01
 Coeff:     -0.365D+00-0.346D+00 0.511D+00 0.992D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.87D-05 MaxDP=1.79D-03 DE=-5.23D-05 OVMax= 6.25D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.24D-06    CP:  1.10D+00  1.09D+00  1.07D+00  1.11D+00  1.90D+00
                    CP:  2.92D+00  3.00D+00  3.00D+00  2.44D+00  1.42D+00
 E= -2905.10325350426     Delta-E=       -0.000006265811 Rises=F Damp=F
 DIIS: error= 1.60D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10325350426     IErMin=11 ErrMin= 1.60D-05
 ErrMax= 1.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-07 BMatP= 1.82D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.410D-04 0.879D-03-0.259D-02-0.176D-01-0.110D-01 0.635D-01
 Coeff-Com:  0.121D+00-0.166D+00-0.130D+00 0.135D+00 0.101D+01
 Coeff:      0.410D-04 0.879D-03-0.259D-02-0.176D-01-0.110D-01 0.635D-01
 Coeff:      0.121D+00-0.166D+00-0.130D+00 0.135D+00 0.101D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.60D-06 MaxDP=3.79D-04 DE=-6.27D-06 OVMax= 1.41D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.97D-06    CP:  1.10D+00  1.09D+00  1.07D+00  1.11D+00  1.92D+00
                    CP:  2.96D+00  3.00D+00  3.00D+00  2.60D+00  1.51D+00
                    CP:  1.15D+00
 E= -2905.10325391016     Delta-E=       -0.000000405898 Rises=F Damp=F
 DIIS: error= 7.47D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10325391016     IErMin=12 ErrMin= 7.47D-06
 ErrMax= 7.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-08 BMatP= 2.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.880D-04 0.231D-02-0.213D-02-0.149D-01-0.239D-01 0.282D-02
 Coeff-Com:  0.843D-01 0.243D-01-0.111D+00-0.136D+00 0.390D+00 0.785D+00
 Coeff:     -0.880D-04 0.231D-02-0.213D-02-0.149D-01-0.239D-01 0.282D-02
 Coeff:      0.843D-01 0.243D-01-0.111D+00-0.136D+00 0.390D+00 0.785D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.14D-06 MaxDP=2.87D-04 DE=-4.06D-07 OVMax= 3.91D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.05D-06    CP:  1.10D+00  1.09D+00  1.07D+00  1.10D+00  1.94D+00
                    CP:  2.94D+00  3.00D+00  3.00D+00  2.62D+00  1.54D+00
                    CP:  1.24D+00  1.01D+00
 E= -2905.10325396309     Delta-E=       -0.000000052935 Rises=F Damp=F
 DIIS: error= 3.92D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10325396309     IErMin=13 ErrMin= 3.92D-06
 ErrMax= 3.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 8.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.220D-04 0.272D-03 0.196D-03-0.387D-03-0.165D-02-0.159D-01
 Coeff-Com:  0.418D-03 0.334D-01-0.621D-02-0.536D-01-0.271D-02 0.279D+00
 Coeff-Com:  0.768D+00
 Coeff:     -0.220D-04 0.272D-03 0.196D-03-0.387D-03-0.165D-02-0.159D-01
 Coeff:      0.418D-03 0.334D-01-0.621D-02-0.536D-01-0.271D-02 0.279D+00
 Coeff:      0.768D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=9.46D-07 MaxDP=1.85D-04 DE=-5.29D-08 OVMax= 6.72D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.19D-07    CP:  1.10D+00  1.09D+00  1.07D+00  1.10D+00  1.94D+00
                    CP:  2.94D+00  3.00D+00  3.00D+00  2.61D+00  1.55D+00
                    CP:  1.26D+00  1.01D+00  1.17D+00
 E= -2905.10325397655     Delta-E=       -0.000000013460 Rises=F Damp=F
 DIIS: error= 3.40D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10325397655     IErMin=14 ErrMin= 3.40D-06
 ErrMax= 3.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-09 BMatP= 1.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-04-0.396D-03 0.547D-03 0.310D-02 0.453D-02-0.730D-02
 Coeff-Com: -0.174D-01 0.897D-02 0.206D-01 0.616D-02-0.880D-01-0.644D-01
 Coeff-Com:  0.293D+00 0.841D+00
 Coeff:      0.104D-04-0.396D-03 0.547D-03 0.310D-02 0.453D-02-0.730D-02
 Coeff:     -0.174D-01 0.897D-02 0.206D-01 0.616D-02-0.880D-01-0.644D-01
 Coeff:      0.293D+00 0.841D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.56D-07 MaxDP=5.10D-05 DE=-1.35D-08 OVMax= 6.10D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.10D-07    CP:  1.10D+00  1.09D+00  1.07D+00  1.10D+00  1.94D+00
                    CP:  2.94D+00  3.00D+00  3.00D+00  2.62D+00  1.55D+00
                    CP:  1.26D+00  1.04D+00  1.24D+00  1.33D+00
 E= -2905.10325398721     Delta-E=       -0.000000010656 Rises=F Damp=F
 DIIS: error= 3.13D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10325398721     IErMin=15 ErrMin= 3.13D-06
 ErrMax= 3.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-09 BMatP= 8.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.695D-05-0.772D-04-0.903D-04 0.438D-04 0.279D-03 0.680D-02
 Coeff-Com:  0.971D-03-0.128D-01 0.201D-02 0.194D-01-0.146D-01-0.146D+00
 Coeff-Com: -0.361D+00 0.106D+00 0.140D+01
 Coeff:      0.695D-05-0.772D-04-0.903D-04 0.438D-04 0.279D-03 0.680D-02
 Coeff:      0.971D-03-0.128D-01 0.201D-02 0.194D-01-0.146D-01-0.146D+00
 Coeff:     -0.361D+00 0.106D+00 0.140D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.21D-07 MaxDP=6.10D-05 DE=-1.07D-08 OVMax= 1.03D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.07D-07    CP:  1.10D+00  1.09D+00  1.07D+00  1.10D+00  1.94D+00
                    CP:  2.94D+00  3.00D+00  3.00D+00  2.62D+00  1.55D+00
                    CP:  1.27D+00  1.07D+00  1.32D+00  1.75D+00  1.95D+00
 E= -2905.10325400179     Delta-E=       -0.000000014582 Rises=F Damp=F
 DIIS: error= 2.46D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10325400179     IErMin=16 ErrMin= 2.46D-06
 ErrMax= 2.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 5.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-04 0.427D-03-0.586D-03-0.350D-02-0.460D-02 0.838D-02
 Coeff-Com:  0.188D-01-0.125D-01-0.201D-01-0.260D-02 0.925D-01 0.572D-01
 Coeff-Com: -0.334D+00-0.827D+00 0.110D+00 0.192D+01
 Coeff:     -0.112D-04 0.427D-03-0.586D-03-0.350D-02-0.460D-02 0.838D-02
 Coeff:      0.188D-01-0.125D-01-0.201D-01-0.260D-02 0.925D-01 0.572D-01
 Coeff:     -0.334D+00-0.827D+00 0.110D+00 0.192D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.47D-07 MaxDP=5.54D-05 DE=-1.46D-08 OVMax= 1.76D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.37D-07    CP:  1.10D+00  1.09D+00  1.07D+00  1.10D+00  1.94D+00
                    CP:  2.93D+00  3.00D+00  3.00D+00  2.62D+00  1.56D+00
                    CP:  1.26D+00  1.08D+00  1.47D+00  2.26D+00  3.00D+00
                    CP:  2.16D+00
 E= -2905.10325401828     Delta-E=       -0.000000016493 Rises=F Damp=F
 DIIS: error= 1.39D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10325401828     IErMin=17 ErrMin= 1.39D-06
 ErrMax= 1.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 3.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.805D-05 0.236D-03-0.326D-03-0.152D-02-0.270D-02 0.242D-02
 Coeff-Com:  0.700D-02-0.858D-03-0.103D-01-0.838D-02 0.551D-01 0.112D+00
 Coeff-Com:  0.621D-01-0.390D+00-0.725D+00 0.736D+00 0.116D+01
 Coeff:     -0.805D-05 0.236D-03-0.326D-03-0.152D-02-0.270D-02 0.242D-02
 Coeff:      0.700D-02-0.858D-03-0.103D-01-0.838D-02 0.551D-01 0.112D+00
 Coeff:      0.621D-01-0.390D+00-0.725D+00 0.736D+00 0.116D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.11D-07 MaxDP=5.77D-05 DE=-1.65D-08 OVMax= 1.18D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.63D-07    CP:  1.10D+00  1.09D+00  1.07D+00  1.10D+00  1.94D+00
                    CP:  2.94D+00  3.00D+00  3.00D+00  2.62D+00  1.56D+00
                    CP:  1.26D+00  1.10D+00  1.43D+00  2.42D+00  3.00D+00
                    CP:  3.00D+00  1.90D+00
 E= -2905.10325402409     Delta-E=       -0.000000005809 Rises=F Damp=F
 DIIS: error= 6.25D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10325402409     IErMin=18 ErrMin= 6.25D-07
 ErrMax= 6.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-10 BMatP= 1.62D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-05-0.550D-04 0.261D-05 0.735D-03 0.203D-03-0.218D-03
 Coeff-Com: -0.464D-02 0.330D-02 0.336D-02-0.166D-02-0.194D-01 0.140D-01
 Coeff-Com:  0.156D+00 0.227D+00-0.241D+00-0.618D+00 0.283D+00 0.120D+01
 Coeff:      0.103D-05-0.550D-04 0.261D-05 0.735D-03 0.203D-03-0.218D-03
 Coeff:     -0.464D-02 0.330D-02 0.336D-02-0.166D-02-0.194D-01 0.140D-01
 Coeff:      0.156D+00 0.227D+00-0.241D+00-0.618D+00 0.283D+00 0.120D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.72D-07 MaxDP=6.74D-05 DE=-5.81D-09 OVMax= 6.72D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.53D-07    CP:  1.10D+00  1.09D+00  1.07D+00  1.10D+00  1.94D+00
                    CP:  2.94D+00  3.00D+00  3.00D+00  2.63D+00  1.56D+00
                    CP:  1.26D+00  1.12D+00  1.39D+00  2.30D+00  3.00D+00
                    CP:  3.00D+00  2.49D+00  1.59D+00
 E= -2905.10325402540     Delta-E=       -0.000000001306 Rises=F Damp=F
 DIIS: error= 2.28D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10325402540     IErMin=19 ErrMin= 2.28D-07
 ErrMax= 2.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-11 BMatP= 5.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.778D-06-0.390D-04 0.579D-04 0.332D-03 0.459D-03-0.407D-03
 Coeff-Com: -0.190D-02 0.757D-03 0.274D-02 0.102D-02-0.171D-01-0.222D-01
 Coeff-Com:  0.128D-01 0.115D+00 0.106D+00-0.258D+00-0.195D+00 0.265D+00
 Coeff-Com:  0.991D+00
 Coeff:      0.778D-06-0.390D-04 0.579D-04 0.332D-03 0.459D-03-0.407D-03
 Coeff:     -0.190D-02 0.757D-03 0.274D-02 0.102D-02-0.171D-01-0.222D-01
 Coeff:      0.128D-01 0.115D+00 0.106D+00-0.258D+00-0.195D+00 0.265D+00
 Coeff:      0.991D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.11D-08 MaxDP=1.02D-05 DE=-1.31D-09 OVMax= 1.94D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.89D-08    CP:  1.10D+00  1.09D+00  1.07D+00  1.10D+00  1.94D+00
                    CP:  2.94D+00  3.00D+00  3.00D+00  2.63D+00  1.55D+00
                    CP:  1.26D+00  1.13D+00  1.40D+00  2.29D+00  3.00D+00
                    CP:  3.00D+00  2.69D+00  1.68D+00  1.19D+00
 E= -2905.10325402558     Delta-E=       -0.000000000179 Rises=F Damp=F
 DIIS: error= 1.52D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10325402558     IErMin=20 ErrMin= 1.52D-07
 ErrMax= 1.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 5.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-06-0.598D-05 0.189D-04 0.116D-04 0.127D-03-0.149D-03
 Coeff-Com: -0.441D-04-0.159D-03 0.384D-03 0.484D-03-0.145D-02-0.552D-02
 Coeff-Com: -0.124D-01-0.129D-02 0.375D-01 0.138D-01-0.534D-01-0.592D-01
 Coeff-Com:  0.164D+00 0.917D+00
 Coeff:      0.182D-06-0.598D-05 0.189D-04 0.116D-04 0.127D-03-0.149D-03
 Coeff:     -0.441D-04-0.159D-03 0.384D-03 0.484D-03-0.145D-02-0.552D-02
 Coeff:     -0.124D-01-0.129D-02 0.375D-01 0.138D-01-0.534D-01-0.592D-01
 Coeff:      0.164D+00 0.917D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.67D-08 MaxDP=3.03D-06 DE=-1.79D-10 OVMax= 2.05D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10325402537     Delta-E=        0.000000000204 Rises=F Damp=F
 DIIS: error= 1.43D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10325402558     IErMin=20 ErrMin= 1.43D-07
 ErrMax= 1.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-12 BMatP= 1.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.675D-05-0.119D-04-0.685D-04-0.930D-04 0.107D-03 0.420D-03
 Coeff-Com: -0.220D-03-0.631D-03-0.161D-03 0.416D-02 0.469D-02-0.523D-02
 Coeff-Com: -0.268D-01-0.197D-01 0.643D-01 0.384D-01-0.763D-01-0.233D+00
 Coeff-Com:  0.138D+00 0.111D+01
 Coeff:      0.675D-05-0.119D-04-0.685D-04-0.930D-04 0.107D-03 0.420D-03
 Coeff:     -0.220D-03-0.631D-03-0.161D-03 0.416D-02 0.469D-02-0.523D-02
 Coeff:     -0.268D-01-0.197D-01 0.643D-01 0.384D-01-0.763D-01-0.233D+00
 Coeff:      0.138D+00 0.111D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.92D-08 MaxDP=5.54D-06 DE= 2.04D-10 OVMax= 2.19D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.87D-08    CP:  1.00D+00
 E= -2905.10325402541     Delta-E=       -0.000000000042 Rises=F Damp=F
 DIIS: error= 1.25D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10325402558     IErMin=20 ErrMin= 1.25D-07
 ErrMax= 1.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-12 BMatP= 5.97D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.663D-05 0.216D-04-0.337D-04 0.450D-04-0.133D-03 0.152D-03
 Coeff-Com:  0.183D-04-0.222D-03-0.531D-03 0.157D-02 0.852D-02 0.956D-02
 Coeff-Com: -0.145D-01-0.281D-01 0.180D-01 0.535D-01-0.220D-01-0.533D+00
 Coeff-Com: -0.302D+00 0.181D+01
 Coeff:     -0.663D-05 0.216D-04-0.337D-04 0.450D-04-0.133D-03 0.152D-03
 Coeff:      0.183D-04-0.222D-03-0.531D-03 0.157D-02 0.852D-02 0.956D-02
 Coeff:     -0.145D-01-0.281D-01 0.180D-01 0.535D-01-0.220D-01-0.533D+00
 Coeff:     -0.302D+00 0.181D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.76D-08 MaxDP=2.39D-06 DE=-4.18D-11 OVMax= 3.50D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.20D-08    CP:  1.00D+00  1.69D+00
 E= -2905.10325402549     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 9.17D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10325402558     IErMin=20 ErrMin= 9.17D-08
 ErrMax= 9.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-12 BMatP= 3.67D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.927D-05 0.134D-04-0.178D-04 0.643D-05 0.128D-04 0.195D-03
 Coeff-Com:  0.237D-04-0.198D-02-0.274D-02 0.109D-02 0.126D-01 0.129D-01
 Coeff-Com: -0.329D-01-0.216D-01 0.431D-01 0.146D+00-0.559D-01-0.705D+00
 Coeff-Com: -0.209D+00 0.181D+01
 Coeff:     -0.927D-05 0.134D-04-0.178D-04 0.643D-05 0.128D-04 0.195D-03
 Coeff:      0.237D-04-0.198D-02-0.274D-02 0.109D-02 0.126D-01 0.129D-01
 Coeff:     -0.329D-01-0.216D-01 0.431D-01 0.146D+00-0.559D-01-0.705D+00
 Coeff:     -0.209D+00 0.181D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.45D-08 MaxDP=4.78D-06 DE=-8.00D-11 OVMax= 4.25D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.57D-08    CP:  1.00D+00  1.88D+00  2.32D+00
 E= -2905.10325402554     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 5.38D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.10325402558     IErMin=20 ErrMin= 5.38D-08
 ErrMax= 5.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-13 BMatP= 2.09D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-04 0.237D-05 0.114D-04-0.495D-04 0.356D-05 0.118D-03
 Coeff-Com:  0.153D-03-0.811D-03-0.245D-02-0.133D-04 0.606D-02 0.127D-02
 Coeff-Com: -0.633D-02-0.884D-02 0.683D-02 0.173D+00 0.140D+00-0.750D+00
 Coeff-Com: -0.392D-01 0.148D+01
 Coeff:      0.123D-04 0.237D-05 0.114D-04-0.495D-04 0.356D-05 0.118D-03
 Coeff:      0.153D-03-0.811D-03-0.245D-02-0.133D-04 0.606D-02 0.127D-02
 Coeff:     -0.633D-02-0.884D-02 0.683D-02 0.173D+00 0.140D+00-0.750D+00
 Coeff:     -0.392D-01 0.148D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.61D-08 MaxDP=2.96D-06 DE=-4.09D-11 OVMax= 2.96D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  6.14D-09    CP:  1.00D+00  1.95D+00  3.00D+00  1.62D+00
 E= -2905.10325402545     Delta-E=        0.000000000083 Rises=F Damp=F
 DIIS: error= 2.61D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2905.10325402558     IErMin=20 ErrMin= 2.61D-08
 ErrMax= 2.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-13 BMatP= 8.84D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-04 0.445D-04-0.869D-04-0.116D-03 0.930D-04 0.119D-02
 Coeff-Com:  0.654D-03-0.338D-02-0.768D-02 0.278D-03 0.209D-01 0.309D-02
 Coeff-Com: -0.339D-01-0.617D-01 0.150D+00 0.416D+00-0.307D+00-0.893D+00
 Coeff-Com:  0.598D+00 0.112D+01
 Coeff:      0.216D-04 0.445D-04-0.869D-04-0.116D-03 0.930D-04 0.119D-02
 Coeff:      0.654D-03-0.338D-02-0.768D-02 0.278D-03 0.209D-01 0.309D-02
 Coeff:     -0.339D-01-0.617D-01 0.150D+00 0.416D+00-0.307D+00-0.893D+00
 Coeff:      0.598D+00 0.112D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=9.14D-09 MaxDP=1.92D-06 DE= 8.28D-11 OVMax= 1.90D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.82D-09    CP:  1.00D+00  1.92D+00  3.00D+00  1.86D+00  2.02D+00
 E= -2905.10325402556     Delta-E=       -0.000000000106 Rises=F Damp=F
 DIIS: error= 1.00D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2905.10325402558     IErMin=20 ErrMin= 1.00D-08
 ErrMax= 1.00D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-14 BMatP= 3.91D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.239D-04 0.205D-04 0.125D-04-0.482D-04-0.330D-04 0.506D-03
 Coeff-Com:  0.109D-02-0.971D-03-0.389D-02 0.227D-02 0.415D-02 0.328D-03
 Coeff-Com: -0.785D-02-0.465D-01-0.307D-01 0.230D+00-0.316D-01-0.456D+00
 Coeff-Com:  0.565D-01 0.128D+01
 Coeff:     -0.239D-04 0.205D-04 0.125D-04-0.482D-04-0.330D-04 0.506D-03
 Coeff:      0.109D-02-0.971D-03-0.389D-02 0.227D-02 0.415D-02 0.328D-03
 Coeff:     -0.785D-02-0.465D-01-0.307D-01 0.230D+00-0.316D-01-0.456D+00
 Coeff:      0.565D-01 0.128D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.12D-09 MaxDP=1.43D-06 DE=-1.06D-10 OVMax= 8.21D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.24D-09    CP:  1.00D+00  1.92D+00  3.00D+00  1.93D+00  2.73D+00
                    CP:  1.22D+00
 E= -2905.10325402545     Delta-E=        0.000000000113 Rises=F Damp=F
 DIIS: error= 2.67D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2905.10325402558     IErMin=20 ErrMin= 2.67D-09
 ErrMax= 2.67D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-14 BMatP= 8.72D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.990D-05 0.897D-05-0.386D-04-0.203D-03 0.565D-04 0.816D-03
 Coeff-Com:  0.769D-03-0.122D-02-0.254D-02 0.900D-03 0.612D-02 0.862D-02
 Coeff-Com: -0.482D-01-0.944D-01 0.159D+00 0.167D+00-0.313D+00-0.218D+00
 Coeff-Com:  0.488D+00 0.846D+00
 Coeff:      0.990D-05 0.897D-05-0.386D-04-0.203D-03 0.565D-04 0.816D-03
 Coeff:      0.769D-03-0.122D-02-0.254D-02 0.900D-03 0.612D-02 0.862D-02
 Coeff:     -0.482D-01-0.944D-01 0.159D+00 0.167D+00-0.313D+00-0.218D+00
 Coeff:      0.488D+00 0.846D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.24D-09 MaxDP=7.00D-07 DE= 1.13D-10 OVMax= 2.29D-07

 Error on total polarization charges =  0.01712
 SCF Done:  E(UBHandHLYP) =  -2905.10325403     A.U. after   27 cycles
            NFock= 27  Conv=0.22D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.900711054714D+03 PE=-1.114868948573D+04 EE= 3.205666748004D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Sat Jul 24 05:53:00 2021, MaxMem=  4294967296 cpu:     12186.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.14035193D+03


 **** Warning!!: The largest beta MO coefficient is  0.13914886D+03

 Leave Link  801 at Sat Jul 24 05:53:00 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sat Jul 24 05:53:04 2021, MaxMem=  4294967296 cpu:        54.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 05:53:04 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     253
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 06:08:19 2021, MaxMem=  4294967296 cpu:     13637.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 2.37D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+01 5.18D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 4.05D-01 1.14D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.45D-03 9.45D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.52D-05 6.02D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.97D-07 4.45D-05.
    107 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.67D-09 4.37D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.71D-11 4.77D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.47D-13 3.16D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.79D-15 5.65D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 8.81D-16 1.50D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   870 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.50 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 07:38:30 2021, MaxMem=  4294967296 cpu:     81234.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     253
 Leave Link  701 at Sat Jul 24 07:38:58 2021, MaxMem=  4294967296 cpu:       422.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 07:38:58 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 07:49:07 2021, MaxMem=  4294967296 cpu:      9126.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 7.62172174D-01-3.12936454D+00-1.27468347D+00
 Polarizability= 2.45507329D+02-3.82561927D+00 2.10016544D+02
                -6.11899079D+00-1.91779958D+00 1.96976437D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000045507    0.000068932   -0.000957974
      2        6          -0.000197330    0.000147764    0.000594077
      3        6           0.000011704   -0.000081458   -0.000004483
      4        1           0.000002777   -0.000001652   -0.000058605
      5        1           0.000012865    0.000030250    0.000029911
      6        1          -0.000008765    0.000007660    0.000008395
      7        6           0.000393090   -0.000074554   -0.000041305
      8        1           0.000719400   -0.000122866    0.000183254
      9        1           0.000102399    0.000094693   -0.000007811
     10        1          -0.000081050    0.000123108   -0.000017582
     11        6          -0.000664444   -0.000078407    0.000417760
     12        8          -0.000009803    0.000008089    0.000210559
     13        7          -0.000166994   -0.000678527   -0.000621110
     14        1          -0.000682030    0.000551291    0.000263709
     15        1           0.000095475   -0.000400847   -0.000164670
     16       29           0.000576746    0.000230829    0.000385196
     17        1          -0.000180223    0.000105419    0.000142698
     18        1          -0.000044751   -0.000026002    0.000173318
     19        1           0.000264882   -0.000020024    0.000119305
     20        6           0.000105340   -0.000012601   -0.000204018
     21        6          -0.000040975   -0.000306698    0.000072121
     22        1          -0.000161712    0.000064410   -0.000041067
     23        6          -0.000038364   -0.000201546    0.000025470
     24        1           0.000012010   -0.000067530    0.000026854
     25        8          -0.000115031    0.000178805   -0.000143032
     26        6          -0.000471945    0.000429171   -0.000784409
     27        1           0.000043895   -0.000003793   -0.000025607
     28        7          -0.000332105    0.000380955   -0.001180734
     29        6           0.000019240    0.000086814   -0.000369015
     30        8          -0.000016794   -0.000348572    0.000996327
     31        1          -0.000035293   -0.000079533    0.000027565
     32        1          -0.000035737    0.000073073   -0.000036838
     33       17          -0.000211162    0.000193177   -0.000047611
     34        1          -0.000083214   -0.000016336    0.000036688
     35        1           0.000455076    0.000165725    0.000118662
     36        8          -0.000083690   -0.000123298   -0.000379691
     37        1           0.000034562    0.000010124    0.000028703
     38        1           0.000513749    0.000370568    0.000308983
     39        1           0.001059111   -0.000704419   -0.000395794
     40        1          -0.000715402    0.000027806    0.001311801
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001311801 RMS     0.000349709
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sat Jul 24 07:49:07 2021, MaxMem=  4294967296 cpu:         5.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002155367 RMS     0.000451766
 Search for a local minimum.
 Step number   7 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .45177D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -8.51D-04 DEPred=-1.63D-03 R= 5.23D-01
 TightC=F SS=  1.41D+00  RLast= 6.46D-01 DXNew= 3.5676D-01 1.9367D+00
 Trust test= 5.23D-01 RLast= 6.46D-01 DXMaxT set to 3.57D-01
 ITU=  1  0 -1  1  1 -1  0
     Eigenvalues ---   -0.00156   0.00058   0.00087   0.00174   0.00177
     Eigenvalues ---    0.00247   0.00313   0.00329   0.00385   0.00590
     Eigenvalues ---    0.00747   0.01046   0.01901   0.01994   0.02019
     Eigenvalues ---    0.02306   0.03408   0.03630   0.03711   0.03799
     Eigenvalues ---    0.03916   0.03942   0.04035   0.04350   0.04446
     Eigenvalues ---    0.04491   0.04559   0.04618   0.04745   0.04774
     Eigenvalues ---    0.04805   0.04851   0.04876   0.04896   0.04977
     Eigenvalues ---    0.05014   0.05023   0.05140   0.05199   0.05871
     Eigenvalues ---    0.05915   0.06178   0.06437   0.07491   0.08327
     Eigenvalues ---    0.08581   0.09178   0.09629   0.10836   0.11280
     Eigenvalues ---    0.12638   0.12689   0.12974   0.13129   0.13562
     Eigenvalues ---    0.13857   0.14121   0.14733   0.15039   0.15278
     Eigenvalues ---    0.15621   0.15915   0.16095   0.16185   0.17803
     Eigenvalues ---    0.18540   0.18692   0.19149   0.19421   0.20127
     Eigenvalues ---    0.20661   0.21693   0.25390   0.25749   0.26416
     Eigenvalues ---    0.27144   0.28612   0.29581   0.30501   0.31546
     Eigenvalues ---    0.31795   0.32621   0.34198   0.34299   0.34822
     Eigenvalues ---    0.34905   0.34928   0.35010   0.35045   0.35214
     Eigenvalues ---    0.35324   0.35561   0.35608   0.35726   0.36069
     Eigenvalues ---    0.36204   0.36360   0.36480   0.36682   0.38128
     Eigenvalues ---    0.38658   0.42012   0.46690   0.47156   0.47447
     Eigenvalues ---    0.47657   0.48988   0.51175   0.54938   0.55089
     Eigenvalues ---    0.77201   0.85669   0.87804   1.31226
 Eigenvalue     1 is  -1.56D-03 should be greater than     0.000000 Eigenvector:
                          D57       D59       D58       D56       D53
   1                   -0.36814  -0.35600  -0.34795  -0.21640  -0.21372
                          D54       D55       D51       D52       D50
   1                   -0.21179  -0.21084  -0.20911  -0.20816  -0.20284
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-2.00778300D-03 EMin=-1.55575926D-03
 Quintic linear search produced a step of  0.23070.
 Iteration  1 RMS(Cart)=  0.18470144 RMS(Int)=  0.02221805
 Iteration  2 RMS(Cart)=  0.07075153 RMS(Int)=  0.00111189
 Iteration  3 RMS(Cart)=  0.00190048 RMS(Int)=  0.00021497
 Iteration  4 RMS(Cart)=  0.00000256 RMS(Int)=  0.00021497
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00021497
 ITry= 1 IFail=0 DXMaxC= 9.68D-01 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91692  -0.00106   0.00009  -0.00061  -0.00052   2.91639
    R2        2.86337  -0.00050   0.00060   0.00148   0.00209   2.86545
    R3        2.78537  -0.00036  -0.00078  -0.00057  -0.00136   2.78402
    R4        2.05299   0.00005   0.00016  -0.00079  -0.00064   2.05236
    R5        2.88237  -0.00004   0.00038  -0.00106  -0.00069   2.88168
    R6        2.88214  -0.00009  -0.00054   0.00194   0.00140   2.88353
    R7        2.05578   0.00003   0.00007  -0.00012  -0.00005   2.05573
    R8        2.05248  -0.00005   0.00003   0.00013   0.00016   2.05265
    R9        2.05107  -0.00004   0.00003   0.00009   0.00012   2.05119
   R10        2.04755   0.00000  -0.00001  -0.00050  -0.00050   2.04704
   R11        2.05257   0.00059  -0.00052   0.00227   0.00175   2.05432
   R12        2.05197   0.00008  -0.00009   0.00092   0.00082   2.05279
   R13        2.04995   0.00000   0.00011  -0.00016  -0.00005   2.04990
   R14        2.28565  -0.00004  -0.00058  -0.00564  -0.00622   2.27943
   R15        2.46496   0.00002   0.00075   0.00676   0.00751   2.47246
   R16        1.90605  -0.00011   0.00008   0.00007   0.00015   1.90620
   R17        1.90985   0.00034  -0.00009   0.00026   0.00017   1.91002
   R18        3.79772   0.00041  -0.00006   0.02186   0.02182   3.81955
   R19        3.81486  -0.00017   0.00356   0.01061   0.01414   3.82901
   R20        4.39158   0.00002  -0.00694  -0.07288  -0.07982   4.31176
   R21        2.05663  -0.00001   0.00009   0.00059   0.00068   2.05731
   R22        2.04822   0.00016  -0.00011   0.00083   0.00072   2.04894
   R23        2.05536  -0.00016  -0.00004  -0.00060  -0.00064   2.05472
   R24        2.88731   0.00002   0.00011  -0.00004   0.00008   2.88738
   R25        2.04924   0.00004  -0.00005   0.00023   0.00018   2.04942
   R26        2.88726  -0.00009   0.00002   0.00005   0.00007   2.88733
   R27        2.91761  -0.00007  -0.00021   0.00451   0.00430   2.92190
   R28        2.05486   0.00010  -0.00008   0.00008   0.00001   2.05486
   R29        2.04204   0.00005  -0.00019  -0.00049  -0.00067   2.04136
   R30        2.05037  -0.00004   0.00002  -0.00019  -0.00017   2.05020
   R31        2.45104  -0.00012  -0.00053  -0.00263  -0.00316   2.44788
   R32        1.81662   0.00008  -0.00001   0.00042   0.00042   1.81704
   R33        2.78934  -0.00037   0.00001   0.00090   0.00092   2.79025
   R34        2.86436   0.00011  -0.00072   0.00002  -0.00070   2.86366
   R35        2.05906  -0.00017   0.00013  -0.00005   0.00008   2.05914
   R36        1.90731  -0.00002  -0.00001  -0.00161  -0.00162   1.90569
   R37        1.90529  -0.00017  -0.00012  -0.00004  -0.00015   1.90513
   R38        2.29725   0.00029   0.00063   0.00255   0.00318   2.30043
   R39        1.81548   0.00001  -0.00005  -0.00072  -0.00077   1.81471
    A1        2.02813  -0.00011   0.00480  -0.01470  -0.00991   2.01823
    A2        1.97312  -0.00143   0.00265  -0.01100  -0.00839   1.96473
    A3        1.89123   0.00073  -0.00328   0.01128   0.00805   1.89928
    A4        1.86459   0.00101  -0.00204   0.00713   0.00494   1.86954
    A5        1.83182  -0.00045  -0.00153   0.00758   0.00606   1.83789
    A6        1.86339   0.00034  -0.00127   0.00219   0.00091   1.86430
    A7        1.96235   0.00068  -0.00121   0.00817   0.00697   1.96932
    A8        1.98267  -0.00174   0.00391  -0.01565  -0.01174   1.97092
    A9        1.81195   0.00037  -0.00061   0.00349   0.00287   1.81482
   A10        1.94434   0.00098  -0.00118   0.00609   0.00493   1.94927
   A11        1.86776  -0.00042  -0.00018  -0.00244  -0.00264   1.86512
   A12        1.88447   0.00012  -0.00092   0.00048  -0.00044   1.88403
   A13        1.94166  -0.00002   0.00049  -0.00200  -0.00152   1.94014
   A14        1.90951   0.00004  -0.00015  -0.00006  -0.00021   1.90930
   A15        1.95075   0.00002  -0.00026   0.00238   0.00212   1.95287
   A16        1.88269  -0.00002  -0.00004  -0.00036  -0.00040   1.88229
   A17        1.89140  -0.00001  -0.00002  -0.00074  -0.00076   1.89064
   A18        1.88575  -0.00002  -0.00002   0.00076   0.00074   1.88650
   A19        1.97045  -0.00061   0.00015  -0.00276  -0.00262   1.96783
   A20        1.94338   0.00003   0.00077  -0.00174  -0.00098   1.94240
   A21        1.91222   0.00016  -0.00109   0.00453   0.00345   1.91567
   A22        1.88806   0.00016   0.00108  -0.00170  -0.00062   1.88744
   A23        1.86691   0.00030  -0.00106   0.00272   0.00166   1.86857
   A24        1.87909  -0.00002   0.00010  -0.00086  -0.00076   1.87832
   A25        2.13932  -0.00013  -0.00061   0.00747   0.00685   2.14617
   A26        1.99937   0.00010   0.00015  -0.00781  -0.00767   1.99170
   A27        2.14371   0.00003   0.00038   0.00068   0.00105   2.14476
   A28        1.91299  -0.00070   0.00059  -0.00351  -0.00314   1.90985
   A29        1.92225  -0.00026   0.00191  -0.00535  -0.00331   1.91893
   A30        1.95754   0.00065   0.00118   0.01441   0.01551   1.97305
   A31        1.85146   0.00030   0.00074  -0.00157  -0.00080   1.85066
   A32        1.92682   0.00026  -0.00245   0.00984   0.00735   1.93417
   A33        1.88972  -0.00027  -0.00200  -0.01489  -0.01682   1.87290
   A34        1.66220   0.00073  -0.00201  -0.00212  -0.00397   1.65824
   A35        1.65496   0.00109  -0.00469   0.01844   0.01391   1.66887
   A36        1.89029   0.00001  -0.00025   0.00045   0.00020   1.89049
   A37        1.97902  -0.00004   0.00066   0.00337   0.00403   1.98305
   A38        1.86883   0.00002  -0.00004  -0.00159  -0.00163   1.86720
   A39        1.93794   0.00021  -0.00100   0.00185   0.00085   1.93879
   A40        1.87943  -0.00012   0.00032  -0.00101  -0.00068   1.87874
   A41        1.90460  -0.00009   0.00033  -0.00340  -0.00306   1.90154
   A42        1.89300  -0.00024   0.00090  -0.00265  -0.00175   1.89125
   A43        1.90050   0.00027  -0.00041   0.00189   0.00147   1.90198
   A44        1.88508  -0.00010  -0.00002  -0.00244  -0.00246   1.88262
   A45        1.90019  -0.00009  -0.00058  -0.00254  -0.00313   1.89706
   A46        1.93424   0.00067  -0.00183   0.00492   0.00310   1.93734
   A47        1.94971  -0.00051   0.00195   0.00071   0.00266   1.95237
   A48        1.92599  -0.00018   0.00044  -0.00152  -0.00108   1.92491
   A49        1.97014  -0.00001   0.00028   0.00196   0.00224   1.97238
   A50        1.90761   0.00006  -0.00076  -0.00058  -0.00134   1.90627
   A51        1.89216   0.00007   0.00009   0.00005   0.00014   1.89230
   A52        1.88008   0.00005   0.00003  -0.00058  -0.00056   1.87952
   A53        1.88533   0.00001  -0.00009   0.00061   0.00052   1.88585
   A54        1.92649  -0.00003   0.00032   0.00129   0.00161   1.92811
   A55        2.00241   0.00149  -0.00117   0.00138   0.00018   2.00259
   A56        2.03202  -0.00057   0.00214  -0.01194  -0.00980   2.02222
   A57        1.89058  -0.00036  -0.00012   0.00137   0.00126   1.89184
   A58        1.85390  -0.00107  -0.00003  -0.00037  -0.00043   1.85347
   A59        1.86130  -0.00028   0.00004   0.00366   0.00369   1.86499
   A60        1.80699   0.00073  -0.00100   0.00780   0.00680   1.81379
   A61        1.99749  -0.00216   0.00129  -0.00353  -0.00255   1.99494
   A62        1.81715   0.00109  -0.00137   0.02070   0.01953   1.83669
   A63        1.93471   0.00008   0.00074  -0.01761  -0.01644   1.91827
   A64        1.94433   0.00025   0.00109   0.00261   0.00408   1.94841
   A65        1.91025   0.00138  -0.00123   0.00533   0.00279   1.91305
   A66        1.85319  -0.00060  -0.00061  -0.00757  -0.00757   1.84562
   A67        2.03161   0.00005   0.00096   0.00103   0.00199   2.03360
   A68        2.12914  -0.00003  -0.00048  -0.00315  -0.00364   2.12550
   A69        2.12144   0.00000  -0.00051   0.00219   0.00168   2.12313
   A70        1.92298  -0.00005  -0.00025  -0.00502  -0.00526   1.91772
   A71        3.31717   0.00182  -0.00670   0.01632   0.00994   3.32711
   A72        3.17574  -0.00056  -0.00358   0.00601   0.00305   3.17878
    D1       -1.38688   0.00012   0.00569   0.00699   0.01275  -1.37413
    D2        0.84148   0.00057   0.00635   0.00912   0.01552   0.85700
    D3        2.88373   0.00008   0.00682   0.00404   0.01092   2.89465
    D4        2.73090   0.00005   0.00229   0.01915   0.02140   2.75230
    D5       -1.32393   0.00051   0.00296   0.02128   0.02417  -1.29975
    D6        0.71833   0.00001   0.00343   0.01620   0.01957   0.73789
    D7        0.66912   0.00000   0.00442   0.01563   0.02006   0.68918
    D8        2.89747   0.00046   0.00509   0.01776   0.02284   2.92031
    D9       -1.34346  -0.00003   0.00556   0.01268   0.01823  -1.32522
   D10       -2.39718   0.00041  -0.01643   0.05950   0.04308  -2.35410
   D11        0.78573   0.00031  -0.01385   0.05029   0.03645   0.82217
   D12       -0.17682  -0.00074  -0.01104   0.03966   0.02860  -0.14822
   D13        3.00609  -0.00084  -0.00846   0.03046   0.02197   3.02806
   D14        1.79757  -0.00013  -0.01405   0.04848   0.03446   1.83203
   D15       -1.30270  -0.00023  -0.01147   0.03928   0.02782  -1.27488
   D16       -1.31665  -0.00017   0.01985   0.01506   0.03486  -1.28179
   D17        0.71398  -0.00037   0.02218   0.00801   0.03017   0.74415
   D18        2.81986  -0.00045   0.02174  -0.00495   0.01681   2.83667
   D19        2.71405   0.00022   0.01327   0.03677   0.05003   2.76408
   D20       -1.53851   0.00002   0.01560   0.02972   0.04534  -1.49317
   D21        0.56738  -0.00006   0.01516   0.01675   0.03198   0.59936
   D22        0.76131   0.00013   0.01652   0.02400   0.04049   0.80179
   D23        2.79193  -0.00007   0.01886   0.01695   0.03580   2.82773
   D24       -1.38537  -0.00015   0.01842   0.00398   0.02244  -1.36293
   D25       -0.91685  -0.00051   0.00238   0.00019   0.00258  -0.91427
   D26       -2.99523  -0.00050   0.00223   0.00191   0.00415  -2.99108
   D27        1.20007  -0.00052   0.00251  -0.00050   0.00202   1.20209
   D28        3.11784   0.00047  -0.00096   0.00960   0.00864   3.12648
   D29        1.03946   0.00048  -0.00111   0.01132   0.01021   1.04967
   D30       -1.04842   0.00046  -0.00083   0.00891   0.00807  -1.04035
   D31        1.06170   0.00004   0.00092   0.00713   0.00805   1.06975
   D32       -1.01669   0.00005   0.00077   0.00885   0.00962  -1.00707
   D33       -3.10457   0.00003   0.00105   0.00644   0.00749  -3.09708
   D34        0.91361  -0.00034   0.00675   0.00032   0.00708   0.92069
   D35       -1.21424  -0.00014   0.00467   0.00583   0.01050  -1.20374
   D36        2.99221  -0.00024   0.00477   0.00507   0.00984   3.00206
   D37       -3.13192  -0.00003   0.00735   0.00367   0.01102  -3.12090
   D38        1.02341   0.00018   0.00527   0.00917   0.01444   1.03784
   D39       -1.05332   0.00007   0.00537   0.00841   0.01378  -1.03954
   D40       -1.08589   0.00009   0.00589   0.00445   0.01034  -1.07555
   D41        3.06944   0.00030   0.00381   0.00996   0.01376   3.08320
   D42        0.99271   0.00019   0.00391   0.00919   0.01310   1.00581
   D43        3.09598   0.00002  -0.00103   0.00432   0.00328   3.09926
   D44       -0.00418  -0.00008   0.00158  -0.00509  -0.00350  -0.00768
   D45        1.27108  -0.00005   0.00440  -0.08341  -0.07907   1.19201
   D46       -0.86778   0.00020   0.00456  -0.09608  -0.09155  -0.95933
   D47       -2.88751  -0.00014   0.00619  -0.09106  -0.08494  -2.97245
   D48       -2.39728   0.00060   0.03151   0.24032   0.27107  -2.12622
   D49        1.73964   0.00110   0.03346   0.24050   0.27406   2.01371
   D50       -0.28491   0.00057   0.03411   0.23274   0.26790  -0.01701
   D51        1.68682   0.00004   0.03408   0.21722   0.25033   1.93715
   D52       -0.45944   0.00054   0.03603   0.21740   0.25333  -0.20611
   D53       -2.48399   0.00002   0.03668   0.20964   0.24717  -2.23682
   D54       -0.32043   0.00014   0.03522   0.22908   0.26341  -0.05702
   D55       -2.46668   0.00064   0.03717   0.22926   0.26641  -2.20028
   D56        1.79195   0.00011   0.03783   0.22151   0.26024   2.05220
   D57        2.55205   0.00033   0.03052   0.32579   0.35690   2.90895
   D58        0.42541   0.00050   0.02937   0.31028   0.33961   0.76503
   D59       -1.56044   0.00058   0.03047   0.31593   0.34558  -1.21486
   D60       -0.93652   0.00005   0.00090  -0.00593  -0.00503  -0.94155
   D61       -3.00211  -0.00009   0.00121  -0.00525  -0.00404  -3.00615
   D62        1.12999   0.00017   0.00036  -0.00765  -0.00729   1.12269
   D63       -3.06943  -0.00009   0.00149  -0.01037  -0.00888  -3.07831
   D64        1.14816  -0.00023   0.00180  -0.00969  -0.00789   1.14027
   D65       -1.00293   0.00003   0.00096  -0.01210  -0.01114  -1.01407
   D66        1.14478  -0.00001   0.00149  -0.00812  -0.00663   1.13815
   D67       -0.92081  -0.00015   0.00180  -0.00744  -0.00565  -0.92645
   D68       -3.07190   0.00011   0.00095  -0.00985  -0.00890  -3.08079
   D69       -3.09961  -0.00008  -0.00201  -0.00507  -0.00708  -3.10669
   D70        1.06335  -0.00004  -0.00263  -0.00540  -0.00803   1.05532
   D71       -1.03516  -0.00009  -0.00217  -0.00704  -0.00921  -1.04437
   D72       -1.03875  -0.00027  -0.00149  -0.00863  -0.01012  -1.04887
   D73        3.12421  -0.00023  -0.00212  -0.00896  -0.01107   3.11314
   D74        1.02570  -0.00028  -0.00166  -0.01060  -0.01226   1.01344
   D75        1.10306   0.00017  -0.00291  -0.00370  -0.00662   1.09644
   D76       -1.01716   0.00022  -0.00354  -0.00403  -0.00757  -1.02473
   D77       -3.11567   0.00017  -0.00308  -0.00568  -0.00876  -3.12443
   D78        1.37927  -0.00038  -0.00884  -0.00783  -0.01666   1.36261
   D79       -0.80086   0.00028  -0.00967   0.00226  -0.00741  -0.80827
   D80       -2.82707  -0.00005  -0.00961  -0.00134  -0.01096  -2.83803
   D81       -0.69204  -0.00042  -0.00886  -0.00596  -0.01482  -0.70685
   D82       -2.87217   0.00025  -0.00969   0.00413  -0.00556  -2.87772
   D83        1.38480  -0.00008  -0.00964   0.00053  -0.00911   1.37570
   D84       -2.81430  -0.00042  -0.00819  -0.00665  -0.01483  -2.82913
   D85        1.28876   0.00024  -0.00902   0.00345  -0.00558   1.28318
   D86       -0.73746  -0.00008  -0.00897  -0.00016  -0.00913  -0.74658
   D87       -3.08647  -0.00024   0.00038   0.00277   0.00315  -3.08332
   D88        0.00791   0.00017  -0.00036   0.00444   0.00408   0.01199
   D89       -2.60377   0.00010   0.01615   0.04546   0.06124  -2.54253
   D90       -0.54830   0.00023   0.01603   0.07169   0.08783  -0.46047
   D91        1.49578   0.00050   0.01517   0.06726   0.08270   1.57848
   D92       -0.33289  -0.00042   0.01810   0.03018   0.04791  -0.28498
   D93        1.72258  -0.00029   0.01799   0.05641   0.07450   1.79707
   D94       -2.51653  -0.00001   0.01713   0.05198   0.06937  -2.44716
   D95        1.58624  -0.00016   0.01699   0.04032   0.05694   1.64318
   D96       -2.64147  -0.00004   0.01687   0.06656   0.08353  -2.55795
   D97       -0.59739   0.00024   0.01601   0.06212   0.07840  -0.51900
   D98       -0.59317   0.00011  -0.00557  -0.07774  -0.08329  -0.67646
   D99        2.59541  -0.00030  -0.00483  -0.07924  -0.08405   2.51136
   D100      -2.84693  -0.00055  -0.00562  -0.06999  -0.07562  -2.92255
   D101       0.34164  -0.00096  -0.00488  -0.07149  -0.07638   0.26526
   D102       1.47906  -0.00013  -0.00524  -0.07712  -0.08237   1.39669
   D103      -1.61554  -0.00055  -0.00451  -0.07862  -0.08314  -1.69868
         Item               Value     Threshold  Converged?
 Maximum Force            0.002155     0.000450     NO 
 RMS     Force            0.000452     0.000300     NO 
 Maximum Displacement     0.967968     0.001800     NO 
 RMS     Displacement     0.248961     0.001200     NO 
 Predicted change in Energy=-2.416119D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 07:49:12 2021, MaxMem=  4294967296 cpu:        76.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.907543   -0.284308    0.420749
      2          6           0       -4.118310   -1.002156   -0.212086
      3          6           0       -5.441421   -0.304694    0.085079
      4          1           0       -5.565588   -0.137088    1.151077
      5          1           0       -6.262188   -0.930391   -0.251123
      6          1           0       -5.517242    0.650104   -0.420923
      7          6           0       -3.941134   -1.262649   -1.705111
      8          1           0       -3.011939   -1.778167   -1.934522
      9          1           0       -3.963125   -0.336534   -2.272435
     10          1           0       -4.749984   -1.888516   -2.066708
     11          6           0       -2.415126    0.945701   -0.316724
     12          8           0       -1.247351    1.159163   -0.530528
     13          7           0       -1.749067   -1.177359    0.596309
     14          1           0       -1.927173   -1.811700    1.360116
     15          1           0       -1.631448   -1.755008   -0.224714
     16         29           0       -0.015592   -0.177924    0.881808
     17          1           0        4.372770   -0.601772    0.715673
     18          1           0        4.072980    1.599231    1.823119
     19          1           0        4.316426    2.417517    0.283638
     20          6           0        4.554264    1.523214    0.854515
     21          6           0        4.177080    0.260758    0.080869
     22          1           0        4.902813    1.040110   -1.799315
     23          6           0        5.055633    0.169594   -1.165865
     24          1           0        4.865265   -0.717189   -1.752637
     25          8           0        2.857070   -1.805402   -1.473432
     26          6           0        2.672098    0.257050   -0.273765
     27          1           0        5.624196    1.521212    1.031712
     28          7           0        1.783597    0.750184    0.797471
     29          6           0        2.100703   -1.074558   -0.717299
     30          8           0        0.970975   -1.416018   -0.418934
     31          1           0        2.392108   -2.602183   -1.744536
     32          1           0        6.098710    0.157905   -0.867698
     33         17           0       -0.588023    0.630780    2.937145
     34          1           0       -4.147885   -1.964214    0.294840
     35          1           0       -3.186225    0.066973    1.409923
     36          8           0       -3.364460    1.775894   -0.665122
     37          1           0       -2.983386    2.547072   -1.092030
     38          1           0        2.520106    0.907412   -1.134733
     39          1           0        2.192646    0.618637    1.709800
     40          1           0        1.652483    1.744738    0.697244
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543290   0.000000
     3  C    2.556097   1.524921   0.000000
     4  H    2.760481   2.168218   1.086214   0.000000
     5  H    3.481735   2.145434   1.085443   1.755205   0.000000
     6  H    2.896907   2.174991   1.083248   1.758747   1.755488
     7  C    2.558270   1.525901   2.524544   3.473263   2.758943
     8  H    2.791024   2.189300   3.486014   4.328416   3.757216
     9  H    2.893134   2.170755   2.782849   3.785249   3.118342
    10  H    3.486476   2.150412   2.759849   3.753246   2.549728
    11  C    1.516333   2.589582   3.299000   3.640369   4.280644
    12  O    2.396826   3.607647   4.484649   4.811989   5.439935
    13  N    1.473237   2.509484   3.828366   3.994467   4.598630
    14  H    2.043639   2.815717   4.030723   4.010747   4.707988
    15  H    2.051341   2.598351   4.088432   4.470786   4.703663
    16  Cu   2.930405   4.325304   5.485478   5.556675   6.392941
    17  H    7.293197   8.550993   9.838916   9.958739  10.683867
    18  H    7.364921   8.832129   9.857461   9.816743  10.840533
    19  H    7.713908   9.115079  10.132396  10.243665  11.108624
    20  C    7.689854   9.095530  10.190535  10.259433  11.146221
    21  C    7.113684   8.396086   9.635109   9.809343  10.512248
    22  H    8.227054   9.384605  10.600124  10.939745  11.442771
    23  C    8.132377   9.297523  10.581964  10.875322  11.407883
    24  H    8.082545   9.119162  10.477363  10.843006  11.230325
    25  O    6.255590   7.133871   8.575899   8.978446   9.242323
    26  C    5.648700   6.906449   8.140855   8.369289   9.012879
    27  H    8.742068  10.140555  11.255130  11.312625  12.204186
    28  N    4.818598   6.238782   7.336291   7.410993   8.286044
    29  C    5.196361   6.239920   7.623656   7.946175   8.377114
    30  O    4.126589   5.110273   6.527472   6.843044   7.251388
    31  H    6.176350   6.877065   8.366010   8.819648   8.939911
    32  H    9.108690  10.303546  11.588633  11.841382  12.424023
    33  Cl   3.542570   5.004704   5.706564   5.343764   6.693165
    34  H    2.091981   1.087843   2.114531   2.466052   2.416018
    35  H    1.086060   2.154699   2.641828   2.402085   3.635293
    36  O    2.373251   2.913948   3.034043   3.435556   3.986502
    37  H    3.211069   3.828756   3.944628   4.347875   4.852877
    38  H    5.770537   6.968952   8.145125   8.467252   9.015928
    39  H    5.337499   6.793289   7.859469   7.814953   8.816401
    40  H    4.998731   6.455568   7.409345   7.473137   8.408194
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.791394   0.000000
     8  H    3.803160   1.087102   0.000000
     9  H    2.610907   1.086292   1.759899   0.000000
    10  H    3.121199   1.084758   1.746554   1.752175   0.000000
    11  C    3.117910   3.022107   3.223804   2.804503   4.067775
    12  O    4.301526   3.808056   3.703090   3.556232   4.890464
    13  N    4.309702   3.179460   2.891526   3.720046   4.074667
    14  H    4.703315   3.708519   3.468787   4.417765   4.440415
    15  H    4.574107   2.787228   2.197666   3.412030   3.624367
    16  Cu   5.714096   4.824796   4.412549   5.055436   5.833896
    17  H   10.033513   8.684351   7.933560   8.859249   9.624032
    18  H    9.894894   9.212208   8.701882   9.224952  10.253771
    19  H   10.016046   9.256675   8.730918   9.092265  10.308532
    20  C   10.189421   9.299704   8.713511   9.261879  10.331625
    21  C    9.715105   8.450792   7.739574   8.494571   9.429949
    22  H   10.518061   9.139309   8.402634   8.984645  10.090829
    23  C   10.609973   9.126003   8.334886   9.100477  10.059695
    24  H   10.556486   8.823403   7.950415   8.851868   9.691422
    25  O    8.790130   6.823769   5.887157   7.022182   7.630606
    26  C    8.200088   6.934917   6.261669   6.955085   7.931292
    27  H   11.269456  10.331294   9.709134  10.309479  11.351215
    28  N    7.402483   6.564066   6.070709   6.605309   7.606178
    29  C    7.816353   6.124944   5.302434   6.303423   7.029605
    30  O    6.809245   5.080018   4.276887   5.380158   5.972251
    31  H    8.653736   6.473473   5.469810   6.767631   7.184886
    32  H   11.634956  10.174364   9.374989  10.171444  11.104937
    33  Cl   5.964411   6.031498   5.950759   6.282256   6.979062
    34  H    3.036793   2.129494   2.508992   3.045387   2.438270
    35  H    3.020873   3.470046   3.823640   3.784991   4.284418
    36  O    2.441620   3.262955   3.790382   2.721068   4.160771
    37  H    3.235630   3.975817   4.406619   3.266256   4.872915
    38  H    8.073085   6.839745   6.201251   6.698810   7.844743
    39  H    7.998959   7.268020   6.790689   7.393516   8.291438
    40  H    7.338493   6.790010   6.410451   6.684740   7.863304
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206224   0.000000
    13  N    2.405130   2.642124   0.000000
    14  H    3.263917   3.586464   1.008717   0.000000
    15  H    2.813618   2.955240   1.010738   1.613181   0.000000
    16  Cu   2.908054   2.302114   2.021216   2.559716   2.514473
    17  H    7.038185   6.019940   6.149995   6.447365   6.185864
    18  H    6.863056   5.834315   6.565877   6.917417   6.927123
    19  H    6.916680   5.762112   7.057698   7.617585   7.283240
    20  C    7.090678   5.975752   6.862342   7.306593   7.083396
    21  C    6.639608   5.532214   6.119891   6.572173   6.155947
    22  H    7.467209   6.280805   7.409702   8.047579   7.279328
    23  C    7.558811   6.411748   7.157058   7.685420   7.021888
    24  H    7.604678   6.509863   7.034109   7.551450   6.754176
    25  O    6.058266   5.150144   5.088690   5.560397   4.659252
    26  C    5.133802   4.030113   4.728769   5.301187   4.750925
    27  H    8.171915   7.056191   7.863642   8.260710   8.059566
    28  N    4.348440   3.334290   4.029343   4.544187   4.356992
    29  C    4.963326   4.029126   4.069012   4.591602   3.825519
    30  O    4.129630   3.400733   2.913126   3.423571   2.631585
    31  H    6.142933   5.372821   4.965784   5.377724   4.383670
    32  H    8.567939   7.421645   8.094062   8.559047   7.989243
    33  Cl   3.745016   3.569126   3.177562   3.200945   4.096104
    34  H    3.441522   4.341637   2.542509   2.467719   2.578015
    35  H    2.085202   2.952535   2.067789   2.262102   2.899825
    36  O    1.308372   2.209213   3.594775   4.363280   3.957847
    37  H    1.867728   2.292465   4.271466   5.111507   4.592152
    38  H    5.002711   3.823895   5.056542   5.778938   5.015178
    39  H    5.044337   4.140630   4.472423   4.796011   4.899003
    40  H    4.267556   3.203023   4.485463   5.089360   4.886965
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.411912   0.000000
    18  H    4.556398   2.482081   0.000000
    19  H    5.085322   3.050563   1.760358   0.000000
    20  C    4.876289   2.137238   1.084254   1.087311   0.000000
    21  C    4.290972   1.088682   2.199496   2.170747   1.527937
    22  H    5.732602   3.049899   3.758093   2.565110   2.719869
    23  C    5.480060   2.145109   3.455936   2.775004   2.483062
    24  H    5.572600   2.519608   4.333537   3.778097   3.451575
    25  O    4.055616   2.922029   4.892566   4.801047   4.402214
    26  C    2.957740   2.146823   2.856719   2.771666   2.533523
    27  H    5.892092   2.484555   1.743182   1.753066   1.084508
    28  N    2.026222   2.922036   2.648416   3.075589   2.877051
    29  C    2.799964   2.727495   4.182433   4.255101   3.903714
    30  O    2.048932   3.677301   4.872470   5.136307   4.806321
    31  H    4.309494   3.738623   5.762411   5.745771   5.333750
    32  H    6.368535   2.462324   3.663537   3.099670   2.686150
    33  Cl   2.281685   5.573471   4.889161   5.855523   5.619332
    34  H    4.539957   8.639150   9.089356   9.531225   9.391634
    35  H    3.223631   7.620211   7.430653   7.942503   7.895840
    36  O    4.174364   8.211250   7.844620   7.765812   8.067176
    37  H    4.486585   8.203417   7.693426   7.429435   7.851974
    38  H    3.416746   3.022252   3.411586   2.742072   2.911034
    39  H    2.489256   2.688983   2.123690   3.127355   2.669646
    40  H    2.552090   3.592549   2.673494   2.778542   2.914471
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160826   0.000000
    23  C    1.527912   1.087387   0.000000
    24  H    2.189001   1.758320   1.080243   0.000000
    25  O    2.902980   3.519687   2.971344   2.301089   0.000000
    26  C    1.546205   2.813641   2.546514   2.818898   2.393140
    27  H    2.141727   2.960839   2.641871   3.652262   4.999910
    28  N    2.545941   4.069012   3.859793   4.260624   3.583345
    29  C    2.594510   3.673472   3.237397   2.973624   1.295362
    30  O    3.652464   4.837083   4.444830   4.175239   2.195664
    31  H    3.835969   4.424132   3.887413   3.109626   0.961534
    32  H    2.145465   1.753957   1.084919   1.752225   3.837931
    33  Cl   5.567892   7.262980   6.992727   7.317746   6.103837
    34  H    8.619821   9.763533   9.559892   9.326527   7.226438
    35  H    7.484798   8.756640   8.635592   8.685804   6.952765
    36  O    7.728322   8.377086   8.586555   8.667556   7.224021
    37  H    7.607575   8.059983   8.383537   8.526026   7.293862
    38  H    2.154394   2.477210   2.640880   2.919059   2.754563
    39  H    2.592194   4.453822   4.082620   4.573379   4.055908
    40  H    2.992608   4.158600   4.187325   4.731276   4.332015
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.466593   0.000000
    28  N    1.476537   3.924227   0.000000
    29  C    1.515385   4.712968   2.392649   0.000000
    30  O    2.390408   5.690709   2.613892   1.217334   0.000000
    31  H    3.227503   5.929279   4.250936   1.863806   2.276802
    32  H    3.479117   2.385693   4.663023   4.186364   5.382591
    33  Cl   4.591078   6.558598   3.196410   4.846893   4.228844
    34  H    7.195102  10.401190   6.542406   6.392242   5.197376
    35  H    6.098433   8.937639   5.053811   5.812037   4.777687
    36  O    6.236993   9.150959   5.449197   6.164073   5.389333
    37  H    6.156156   8.924861   5.433521   6.253366   5.638804
    38  H    1.089651   3.834790   2.073784   2.068418   2.882795
    39  H    2.072474   3.612476   1.008449   2.960772   3.188074
    40  H    2.048338   3.992035   1.008153   3.185947   3.420627
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.703810   0.000000
    33  Cl   6.422722   7.707972   0.000000
    34  H    6.880230  10.528418   5.136962   0.000000
    35  H    6.942104   9.560640   3.066096   2.508768   0.000000
    36  O    7.312371   9.602630   4.690012   3.940011   2.694065
    37  H    7.472384   9.393770   5.064010   4.861190   3.528711
    38  H    3.564478   3.665989   5.130027   7.399460   6.304270
    39  H    4.727146   4.702457   3.039513   6.991106   5.415396
    40  H    5.040343   4.973532   3.358262   6.896558   5.170677
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960304   0.000000
    38  H    5.966818   5.742711   0.000000
    39  H    6.153123   6.193580   2.877844   0.000000
    40  H    5.198724   5.033540   2.193177   1.607839   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.53D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.813330    0.091751    0.211881
      2          6           0       -4.049637   -0.800160    0.452262
      3          6           0       -5.343917   -0.163370   -0.042433
      4          1           0       -5.466876    0.838143    0.359704
      5          1           0       -6.188356   -0.760289    0.287409
      6          1           0       -5.376736   -0.102720   -1.123483
      7          6           0       -3.875237   -2.216209   -0.088813
      8          1           0       -2.967254   -2.694421    0.269895
      9          1           0       -3.855138   -2.223788   -1.174892
     10          1           0       -4.707636   -2.835166    0.228526
     11          6           0       -2.265570    0.086574   -1.202048
     12          8           0       -1.088684   -0.006130   -1.449681
     13          7           0       -1.694391   -0.238342    1.111571
     14          1           0       -1.903245    0.091455    2.041692
     15          1           0       -1.596566   -1.241543    1.186463
     16         29           0        0.077921    0.492576    0.471270
     17          1           0        4.445461    0.057337    0.918627
     18          1           0        4.232228    2.146618   -0.404309
     19          1           0        4.518417    1.246350   -1.889729
     20          6           0        4.715288    1.269736   -0.820645
     21          6           0        4.289721   -0.037905   -0.154641
     22          1           0        5.058029   -1.258202   -1.763910
     23          6           0        5.170609   -1.167516   -0.686175
     24          1           0        4.946431   -2.124417   -0.237835
     25          8           0        2.892767   -2.412886    0.759291
     26          6           0        2.787914   -0.318066   -0.393036
     27          1           0        5.783187    1.402354   -0.685876
     28          7           0        1.914953    0.868847   -0.296395
     29          6           0        2.163565   -1.375397    0.495014
     30          8           0        1.018843   -1.276971    0.897291
     31          1           0        2.396261   -3.048361    1.282935
     32          1           0        6.210595   -0.935844   -0.481708
     33         17           0       -0.471485    2.679771    0.818282
     34          1           0       -4.122429   -0.861982    1.535905
     35          1           0       -3.082522    1.124868    0.411210
     36          8           0       -3.177232    0.232674   -2.129067
     37          1           0       -2.761722    0.258575   -2.994436
     38          1           0        2.668182   -0.717220   -1.399852
     39          1           0        2.313021    1.575363    0.303060
     40          1           0        1.826297    1.298453   -1.204112
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6051437      0.1736746      0.1563725
 Leave Link  202 at Sat Jul 24 07:49:12 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2143.0992749352 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2747
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.20D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     166
 GePol: Fraction of low-weight points (<1% of avg)   =       6.04%
 GePol: Cavity surface area                          =    369.353 Ang**2
 GePol: Cavity volume                                =    399.373 Ang**3
 Leave Link  301 at Sat Jul 24 07:49:13 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.05D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   588   588   588   588   588 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sat Jul 24 07:49:15 2021, MaxMem=  4294967296 cpu:        34.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 07:49:15 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997349    0.072382    0.006977    0.002689 Ang=   8.35 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75841449565    
 Leave Link  401 at Sat Jul 24 07:49:23 2021, MaxMem=  4294967296 cpu:       114.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22638027.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2722.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.69D-15 for   2198    364.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2743.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.06D-10 for   2232   2197.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for     67.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.09D-15 for   2269     22.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   1764.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.44D-16 for   2726    560.
 E= -2904.89813554637    
 DIIS: error= 8.88D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.89813554637     IErMin= 1 ErrMin= 8.88D-03
 ErrMax= 8.88D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-01 BMatP= 5.36D-01
 IDIUse=3 WtCom= 9.11D-01 WtEn= 8.88D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.468 Goal=   None    Shift=    0.000
 Gap=     0.467 Goal=   None    Shift=    0.000
 GapD=    0.467 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.13D-03 MaxDP=8.48D-01              OVMax= 9.11D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.12D-03    CP:  1.01D+00
 E= -2905.09587360520     Delta-E=       -0.197738058827 Rises=F Damp=F
 DIIS: error= 1.44D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09587360520     IErMin= 2 ErrMin= 1.44D-03
 ErrMax= 1.44D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-02 BMatP= 5.36D-01
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02
 Coeff-Com: -0.941D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.927D-01 0.109D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.314 Goal=   None    Shift=    0.000
 RMSDP=1.17D-03 MaxDP=2.38D-01 DE=-1.98D-01 OVMax= 2.01D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.84D-04    CP:  9.74D-01  1.04D+00
 E= -2905.10235039505     Delta-E=       -0.006476789850 Rises=F Damp=F
 DIIS: error= 1.59D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10235039505     IErMin= 2 ErrMin= 1.44D-03
 ErrMax= 1.59D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-02 BMatP= 1.51D-02
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02
 Coeff-Com: -0.635D-01 0.557D+00 0.506D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.625D-01 0.548D+00 0.514D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.55D-04 MaxDP=8.89D-02 DE=-6.48D-03 OVMax= 1.04D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.95D-04    CP:  9.88D-01  1.06D+00  7.69D-01
 E= -2905.10373274834     Delta-E=       -0.001382353292 Rises=F Damp=F
 DIIS: error= 7.03D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10373274834     IErMin= 4 ErrMin= 7.03D-04
 ErrMax= 7.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-03 BMatP= 1.12D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.03D-03
 Coeff-Com: -0.122D-01 0.445D-01 0.262D+00 0.705D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.121D-01 0.442D-01 0.260D+00 0.708D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.08D-04 MaxDP=1.84D-02 DE=-1.38D-03 OVMax= 6.51D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.40D-05    CP:  9.90D-01  1.06D+00  8.10D-01  1.23D+00
 E= -2905.10399228007     Delta-E=       -0.000259531726 Rises=F Damp=F
 DIIS: error= 6.31D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10399228007     IErMin= 5 ErrMin= 6.31D-04
 ErrMax= 6.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-04 BMatP= 1.64D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.31D-03
 Coeff-Com:  0.321D-02-0.612D-01 0.699D-01 0.361D+00 0.627D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.319D-02-0.608D-01 0.695D-01 0.358D+00 0.630D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.95D-05 MaxDP=8.11D-03 DE=-2.60D-04 OVMax= 5.50D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.82D-05    CP:  9.89D-01  1.06D+00  8.35D-01  1.25D+00  9.94D-01
 E= -2905.10412518021     Delta-E=       -0.000132900149 Rises=F Damp=F
 DIIS: error= 5.57D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10412518021     IErMin= 6 ErrMin= 5.57D-04
 ErrMax= 5.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-05 BMatP= 3.16D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.57D-03
 Coeff-Com:  0.156D-02-0.121D-01-0.152D-01-0.511D-01 0.111D+00 0.966D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.155D-02-0.120D-01-0.151D-01-0.508D-01 0.110D+00 0.966D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.22D-05 MaxDP=9.14D-03 DE=-1.33D-04 OVMax= 7.11D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.21D-05    CP:  9.88D-01  1.06D+00  8.58D-01  1.25D+00  1.20D+00
                    CP:  1.37D+00
 E= -2905.10423370690     Delta-E=       -0.000108526689 Rises=F Damp=F
 DIIS: error= 5.09D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10423370690     IErMin= 7 ErrMin= 5.09D-04
 ErrMax= 5.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-05 BMatP= 7.61D-05
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.09D-03
 Coeff-Com: -0.104D-02 0.298D-01-0.487D-01-0.221D+00-0.337D+00 0.409D+00
 Coeff-Com:  0.117D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.103D-02 0.297D-01-0.484D-01-0.220D+00-0.335D+00 0.407D+00
 Coeff:      0.117D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.29D-05 MaxDP=6.13D-03 DE=-1.09D-04 OVMax= 1.10D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.86D-05    CP:  9.88D-01  1.06D+00  8.65D-01  1.28D+00  1.49D+00
                    CP:  1.89D+00  1.74D+00
 E= -2905.10437317488     Delta-E=       -0.000139467978 Rises=F Damp=F
 DIIS: error= 3.92D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10437317488     IErMin= 8 ErrMin= 3.92D-04
 ErrMax= 3.92D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-05 BMatP= 5.56D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.92D-03
 Coeff-Com: -0.193D-02 0.244D-01-0.752D-02-0.261D-01-0.258D+00-0.770D+00
 Coeff-Com:  0.400D+00 0.164D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.192D-02 0.243D-01-0.749D-02-0.260D-01-0.257D+00-0.767D+00
 Coeff:      0.398D+00 0.164D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.70D-05 MaxDP=1.11D-02 DE=-1.39D-04 OVMax= 1.87D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.30D-05    CP:  9.88D-01  1.06D+00  8.63D-01  1.34D+00  1.96D+00
                    CP:  2.84D+00  3.00D+00  2.36D+00
 E= -2905.10454091655     Delta-E=       -0.000167741666 Rises=F Damp=F
 DIIS: error= 2.40D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10454091655     IErMin= 9 ErrMin= 2.40D-04
 ErrMax= 2.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 3.58D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03
 Coeff-Com: -0.255D-03-0.103D-01 0.367D-01 0.141D+00 0.147D+00-0.677D+00
 Coeff-Com: -0.684D+00 0.742D+00 0.130D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.255D-03-0.103D-01 0.366D-01 0.141D+00 0.146D+00-0.675D+00
 Coeff:     -0.683D+00 0.741D+00 0.130D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.24D-05 MaxDP=8.75D-03 DE=-1.68D-04 OVMax= 1.78D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.89D-05    CP:  9.88D-01  1.06D+00  8.72D-01  1.35D+00  2.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.00D+00
 E= -2905.10462376931     Delta-E=       -0.000082852764 Rises=F Damp=F
 DIIS: error= 8.15D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10462376931     IErMin=10 ErrMin= 8.15D-05
 ErrMax= 8.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-06 BMatP= 1.63D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.609D-03-0.125D-01 0.170D-01 0.551D-01 0.146D+00 0.134D-01
 Coeff-Com: -0.371D+00-0.300D+00 0.476D+00 0.976D+00
 Coeff:      0.609D-03-0.125D-01 0.170D-01 0.551D-01 0.146D+00 0.134D-01
 Coeff:     -0.371D+00-0.300D+00 0.476D+00 0.976D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.73D-05 MaxDP=4.38D-03 DE=-8.29D-05 OVMax= 7.04D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.52D-06    CP:  9.88D-01  1.06D+00  8.79D-01  1.36D+00  2.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.47D+00  1.45D+00
 E= -2905.10463554551     Delta-E=       -0.000011776194 Rises=F Damp=F
 DIIS: error= 2.77D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10463554551     IErMin=11 ErrMin= 2.77D-05
 ErrMax= 2.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-07 BMatP= 4.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.288D-04 0.124D-02-0.420D-02-0.191D-01-0.179D-01 0.749D-01
 Coeff-Com:  0.105D+00-0.111D+00-0.204D+00 0.381D-01 0.114D+01
 Coeff:      0.288D-04 0.124D-02-0.420D-02-0.191D-01-0.179D-01 0.749D-01
 Coeff:      0.105D+00-0.111D+00-0.204D+00 0.381D-01 0.114D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.01D-05 MaxDP=1.39D-03 DE=-1.18D-05 OVMax= 2.20D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.71D-06    CP:  9.88D-01  1.06D+00  8.78D-01  1.37D+00  2.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.68D+00  1.59D+00
                    CP:  1.20D+00
 E= -2905.10463676056     Delta-E=       -0.000001215058 Rises=F Damp=F
 DIIS: error= 1.35D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10463676056     IErMin=12 ErrMin= 1.35D-05
 ErrMax= 1.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 5.56D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.814D-04 0.179D-02-0.170D-02-0.937D-02-0.193D-01-0.213D-01
 Coeff-Com:  0.708D-01 0.450D-01-0.983D-01-0.149D+00 0.390D+00 0.792D+00
 Coeff:     -0.814D-04 0.179D-02-0.170D-02-0.937D-02-0.193D-01-0.213D-01
 Coeff:      0.708D-01 0.450D-01-0.983D-01-0.149D+00 0.390D+00 0.792D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.79D-06 MaxDP=5.81D-04 DE=-1.22D-06 OVMax= 4.75D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.16D-06    CP:  9.88D-01  1.06D+00  8.80D-01  1.36D+00  2.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.71D+00  1.63D+00
                    CP:  1.25D+00  9.13D-01
 E= -2905.10463690242     Delta-E=       -0.000000141861 Rises=F Damp=F
 DIIS: error= 1.28D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10463690242     IErMin=13 ErrMin= 1.28D-05
 ErrMax= 1.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-08 BMatP= 2.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.343D-04 0.352D-03 0.369D-03 0.212D-03-0.263D-02-0.235D-01
 Coeff-Com:  0.707D-02 0.350D-01 0.199D-03-0.568D-01-0.256D-01 0.248D+00
 Coeff-Com:  0.817D+00
 Coeff:     -0.343D-04 0.352D-03 0.369D-03 0.212D-03-0.263D-02-0.235D-01
 Coeff:      0.707D-02 0.350D-01 0.199D-03-0.568D-01-0.256D-01 0.248D+00
 Coeff:      0.817D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.45D-06 MaxDP=2.93D-04 DE=-1.42D-07 OVMax= 1.47D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.73D-07    CP:  9.88D-01  1.06D+00  8.81D-01  1.36D+00  2.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.71D+00  1.64D+00
                    CP:  1.26D+00  8.99D-01  1.36D+00
 E= -2905.10463695652     Delta-E=       -0.000000054097 Rises=F Damp=F
 DIIS: error= 1.18D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10463695652     IErMin=14 ErrMin= 1.18D-05
 ErrMax= 1.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-08 BMatP= 5.07D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-04-0.441D-03 0.600D-03 0.285D-02 0.502D-02 0.568D-03
 Coeff-Com: -0.186D-01-0.387D-02 0.297D-01 0.277D-01-0.145D+00-0.200D+00
 Coeff-Com:  0.252D+00 0.105D+01
 Coeff:      0.142D-04-0.441D-03 0.600D-03 0.285D-02 0.502D-02 0.568D-03
 Coeff:     -0.186D-01-0.387D-02 0.297D-01 0.277D-01-0.145D+00-0.200D+00
 Coeff:      0.252D+00 0.105D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.96D-07 MaxDP=1.82D-04 DE=-5.41D-08 OVMax= 1.95D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.34D-07    CP:  9.88D-01  1.06D+00  8.81D-01  1.36D+00  2.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.72D+00  1.64D+00
                    CP:  1.25D+00  9.57D-01  1.68D+00  1.62D+00
 E= -2905.10463701302     Delta-E=       -0.000000056503 Rises=F Damp=F
 DIIS: error= 9.82D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10463701302     IErMin=15 ErrMin= 9.82D-06
 ErrMax= 9.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 2.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.259D-04-0.339D-03-0.216D-04 0.599D-03 0.312D-02 0.142D-01
 Coeff-Com: -0.848D-02-0.234D-01 0.852D-02 0.428D-01-0.288D-01-0.219D+00
 Coeff-Com: -0.460D+00 0.316D+00 0.135D+01
 Coeff:      0.259D-04-0.339D-03-0.216D-04 0.599D-03 0.312D-02 0.142D-01
 Coeff:     -0.848D-02-0.234D-01 0.852D-02 0.428D-01-0.288D-01-0.219D+00
 Coeff:     -0.460D+00 0.316D+00 0.135D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=1.84D-04 DE=-5.65D-08 OVMax= 2.78D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.14D-07    CP:  9.88D-01  1.06D+00  8.81D-01  1.36D+00  2.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.74D+00  1.64D+00
                    CP:  1.24D+00  1.01D+00  2.05D+00  2.53D+00  1.84D+00
 E= -2905.10463707458     Delta-E=       -0.000000061556 Rises=F Damp=F
 DIIS: error= 7.20D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10463707458     IErMin=16 ErrMin= 7.20D-06
 ErrMax= 7.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-04 0.451D-03-0.878D-03-0.371D-02-0.511D-02 0.979D-02
 Coeff-Com:  0.191D-01-0.124D-01-0.310D-01-0.632D-02 0.161D+00 0.122D+00
 Coeff-Com: -0.497D+00-0.101D+01 0.622D+00 0.163D+01
 Coeff:     -0.110D-04 0.451D-03-0.878D-03-0.371D-02-0.511D-02 0.979D-02
 Coeff:      0.191D-01-0.124D-01-0.310D-01-0.632D-02 0.161D+00 0.122D+00
 Coeff:     -0.497D+00-0.101D+01 0.622D+00 0.163D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.23D-06 MaxDP=2.18D-04 DE=-6.16D-08 OVMax= 4.20D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.84D-07    CP:  9.88D-01  1.06D+00  8.81D-01  1.36D+00  2.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.75D+00  1.64D+00
                    CP:  1.23D+00  1.03D+00  2.47D+00  3.00D+00  3.00D+00
                    CP:  2.26D+00
 E= -2905.10463713196     Delta-E=       -0.000000057384 Rises=F Damp=F
 DIIS: error= 3.06D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10463713196     IErMin=17 ErrMin= 3.06D-06
 ErrMax= 3.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-09 BMatP= 1.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.781D-05 0.218D-03-0.447D-03-0.101D-02-0.300D-02 0.134D-02
 Coeff-Com:  0.594D-02 0.203D-02-0.107D-01-0.136D-01 0.564D-01 0.117D+00
 Coeff-Com:  0.588D-01-0.367D+00-0.394D+00 0.399D+00 0.115D+01
 Coeff:     -0.781D-05 0.218D-03-0.447D-03-0.101D-02-0.300D-02 0.134D-02
 Coeff:      0.594D-02 0.203D-02-0.107D-01-0.136D-01 0.564D-01 0.117D+00
 Coeff:      0.588D-01-0.367D+00-0.394D+00 0.399D+00 0.115D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.86D-07 MaxDP=1.22D-04 DE=-5.74D-08 OVMax= 1.93D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.72D-07    CP:  9.88D-01  1.06D+00  8.81D-01  1.36D+00  2.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.75D+00  1.64D+00
                    CP:  1.23D+00  1.06D+00  2.53D+00  3.00D+00  3.00D+00
                    CP:  2.98D+00  1.69D+00
 E= -2905.10463714420     Delta-E=       -0.000000012235 Rises=F Damp=F
 DIIS: error= 1.15D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10463714420     IErMin=18 ErrMin= 1.15D-06
 ErrMax= 1.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 4.89D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.202D-06-0.480D-04 0.360D-04 0.764D-03 0.244D-03-0.768D-03
 Coeff-Com: -0.464D-02 0.367D-02 0.661D-02-0.228D-02-0.392D-01-0.218D-02
 Coeff-Com:  0.189D+00 0.232D+00-0.336D+00-0.456D+00 0.325D+00 0.108D+01
 Coeff:     -0.202D-06-0.480D-04 0.360D-04 0.764D-03 0.244D-03-0.768D-03
 Coeff:     -0.464D-02 0.367D-02 0.661D-02-0.228D-02-0.392D-01-0.218D-02
 Coeff:      0.189D+00 0.232D+00-0.336D+00-0.456D+00 0.325D+00 0.108D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.09D-07 MaxDP=9.55D-05 DE=-1.22D-08 OVMax= 8.90D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.31D-07    CP:  9.88D-01  1.06D+00  8.81D-01  1.36D+00  2.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.75D+00  1.64D+00
                    CP:  1.23D+00  1.08D+00  2.54D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.00D+00  1.37D+00
 E= -2905.10463714654     Delta-E=       -0.000000002336 Rises=F Damp=F
 DIIS: error= 5.92D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10463714654     IErMin=19 ErrMin= 5.92D-07
 ErrMax= 5.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 1.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.562D-06-0.302D-04 0.837D-04 0.176D-03 0.506D-03-0.316D-03
 Coeff-Com: -0.137D-02 0.446D-04 0.289D-02 0.174D-02-0.156D-01-0.188D-01
 Coeff-Com:  0.120D-01 0.778D-01 0.256D-01-0.118D+00-0.124D+00 0.168D+00
 Coeff-Com:  0.989D+00
 Coeff:      0.562D-06-0.302D-04 0.837D-04 0.176D-03 0.506D-03-0.316D-03
 Coeff:     -0.137D-02 0.446D-04 0.289D-02 0.174D-02-0.156D-01-0.188D-01
 Coeff:      0.120D-01 0.778D-01 0.256D-01-0.118D+00-0.124D+00 0.168D+00
 Coeff:      0.989D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.67D-08 MaxDP=1.15D-05 DE=-2.34D-09 OVMax= 1.42D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.49D-08    CP:  9.88D-01  1.06D+00  8.81D-01  1.36D+00  2.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.75D+00  1.64D+00
                    CP:  1.23D+00  1.09D+00  2.54D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.05D+00  1.47D+00  1.18D+00
 E= -2905.10463714696     Delta-E=       -0.000000000423 Rises=F Damp=F
 DIIS: error= 5.01D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10463714696     IErMin=20 ErrMin= 5.01D-07
 ErrMax= 5.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-11 BMatP= 1.67D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.238D-06-0.364D-06 0.890D-05-0.541D-04 0.451D-04-0.524D-04
 Coeff-Com:  0.479D-03-0.476D-03-0.623D-03 0.581D-03 0.473D-02-0.111D-02
 Coeff-Com: -0.263D-01-0.282D-01 0.495D-01 0.566D-01-0.482D-01-0.152D+00
 Coeff-Com:  0.313D-01 0.111D+01
 Coeff:      0.238D-06-0.364D-06 0.890D-05-0.541D-04 0.451D-04-0.524D-04
 Coeff:      0.479D-03-0.476D-03-0.623D-03 0.581D-03 0.473D-02-0.111D-02
 Coeff:     -0.263D-01-0.282D-01 0.495D-01 0.566D-01-0.482D-01-0.152D+00
 Coeff:      0.313D-01 0.111D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.21D-08 MaxDP=5.64D-06 DE=-4.23D-10 OVMax= 7.64D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10463714725     Delta-E=       -0.000000000293 Rises=F Damp=F
 DIIS: error= 4.45D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10463714725     IErMin=20 ErrMin= 4.45D-07
 ErrMax= 4.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-11 BMatP= 6.87D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-04-0.477D-04-0.847D-04-0.282D-03 0.191D-03 0.765D-03
 Coeff-Com: -0.545D-04-0.167D-02-0.947D-03 0.886D-02 0.101D-01-0.793D-02
 Coeff-Com: -0.407D-01-0.105D-01 0.646D-01 0.582D-01-0.109D+00-0.536D+00
 Coeff-Com:  0.122D+00 0.144D+01
 Coeff:      0.138D-04-0.477D-04-0.847D-04-0.282D-03 0.191D-03 0.765D-03
 Coeff:     -0.545D-04-0.167D-02-0.947D-03 0.886D-02 0.101D-01-0.793D-02
 Coeff:     -0.407D-01-0.105D-01 0.646D-01 0.582D-01-0.109D+00-0.536D+00
 Coeff:      0.122D+00 0.144D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.94D-08 MaxDP=1.25D-05 DE=-2.93D-10 OVMax= 1.04D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.59D-08    CP:  1.00D+00
 E= -2905.10463714734     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 3.42D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10463714734     IErMin=20 ErrMin= 3.42D-07
 ErrMax= 3.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-11 BMatP= 4.86D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.831D-06 0.385D-04-0.140D-04-0.425D-04-0.494D-03 0.601D-03
 Coeff-Com:  0.779D-03-0.758D-03-0.566D-02 0.965D-03 0.267D-01 0.301D-01
 Coeff-Com: -0.491D-01-0.600D-01 0.449D-01 0.160D+00 0.311D-01-0.110D+01
 Coeff-Com: -0.189D+00 0.211D+01
 Coeff:      0.831D-06 0.385D-04-0.140D-04-0.425D-04-0.494D-03 0.601D-03
 Coeff:      0.779D-03-0.758D-03-0.566D-02 0.965D-03 0.267D-01 0.301D-01
 Coeff:     -0.491D-01-0.600D-01 0.449D-01 0.160D+00 0.311D-01-0.110D+01
 Coeff:     -0.189D+00 0.211D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.98D-08 MaxDP=1.03D-05 DE=-8.55D-11 OVMax= 1.71D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.59D-08    CP:  1.00D+00  2.03D+00
 E= -2905.10463714763     Delta-E=       -0.000000000296 Rises=F Damp=F
 DIIS: error= 1.69D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10463714763     IErMin=20 ErrMin= 1.69D-07
 ErrMax= 1.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-12 BMatP= 2.82D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.393D-04 0.183D-04 0.525D-04 0.742D-05-0.210D-04 0.241D-03
 Coeff-Com:  0.485D-04-0.235D-02-0.237D-02 0.456D-02 0.133D-01-0.449D-02
 Coeff-Com: -0.256D-01-0.220D-02 0.600D-01 0.162D+00-0.210D+00-0.542D+00
 Coeff-Com:  0.267D+00 0.128D+01
 Coeff:     -0.393D-04 0.183D-04 0.525D-04 0.742D-05-0.210D-04 0.241D-03
 Coeff:      0.485D-04-0.235D-02-0.237D-02 0.456D-02 0.133D-01-0.449D-02
 Coeff:     -0.256D-01-0.220D-02 0.600D-01 0.162D+00-0.210D+00-0.542D+00
 Coeff:      0.267D+00 0.128D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.81D-08 MaxDP=3.67D-06 DE=-2.96D-10 OVMax= 9.52D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.62D-08    CP:  1.00D+00  2.27D+00  1.88D+00
 E= -2905.10463714760     Delta-E=        0.000000000034 Rises=F Damp=F
 DIIS: error= 6.94D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10463714763     IErMin=20 ErrMin= 6.94D-08
 ErrMax= 6.94D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-12 BMatP= 9.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-04 0.268D-05 0.882D-04-0.163D-03-0.124D-03 0.321D-03
 Coeff-Com:  0.102D-02-0.133D-02-0.585D-02-0.245D-02 0.118D-01 0.730D-02
 Coeff-Com: -0.134D-01-0.307D-01 0.238D-01 0.307D+00-0.507D-01-0.683D+00
 Coeff-Com:  0.349D+00 0.109D+01
 Coeff:      0.186D-04 0.268D-05 0.882D-04-0.163D-03-0.124D-03 0.321D-03
 Coeff:      0.102D-02-0.133D-02-0.585D-02-0.245D-02 0.118D-01 0.730D-02
 Coeff:     -0.134D-01-0.307D-01 0.238D-01 0.307D+00-0.507D-01-0.683D+00
 Coeff:      0.349D+00 0.109D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.19D-08 MaxDP=3.36D-06 DE= 3.37D-11 OVMax= 4.44D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.23D-08    CP:  1.00D+00  2.33D+00  2.35D+00  1.31D+00
 E= -2905.10463714758     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 2.56D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10463714763     IErMin=20 ErrMin= 2.56D-08
 ErrMax= 2.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-13 BMatP= 3.26D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.286D-04 0.653D-04-0.125D-03-0.141D-03 0.167D-03 0.107D-02
 Coeff-Com: -0.173D-03-0.497D-02-0.494D-02 0.993D-02 0.108D-01-0.121D-01
 Coeff-Com: -0.311D-01-0.618D-02 0.167D+00 0.813D-01-0.286D+00-0.209D+00
 Coeff-Com:  0.303D+00 0.981D+00
 Coeff:      0.286D-04 0.653D-04-0.125D-03-0.141D-03 0.167D-03 0.107D-02
 Coeff:     -0.173D-03-0.497D-02-0.494D-02 0.993D-02 0.108D-01-0.121D-01
 Coeff:     -0.311D-01-0.618D-02 0.167D+00 0.813D-01-0.286D+00-0.209D+00
 Coeff:      0.303D+00 0.981D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.15D-08 MaxDP=2.37D-06 DE= 2.09D-11 OVMax= 1.55D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.55D-09    CP:  1.00D+00  2.34D+00  2.51D+00  1.36D+00  1.56D+00
 E= -2905.10463714760     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 1.08D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10463714763     IErMin=20 ErrMin= 1.08D-08
 ErrMax= 1.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-13 BMatP= 9.73D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.367D-04 0.354D-04 0.322D-04-0.822D-04-0.869D-04 0.624D-03
 Coeff-Com:  0.855D-03-0.146D-02-0.220D-02 0.154D-02 0.355D-02 0.237D-02
 Coeff-Com: -0.136D-01-0.553D-01 0.317D-01 0.144D+00-0.131D+00-0.283D+00
 Coeff-Com:  0.104D+00 0.120D+01
 Coeff:     -0.367D-04 0.354D-04 0.322D-04-0.822D-04-0.869D-04 0.624D-03
 Coeff:      0.855D-03-0.146D-02-0.220D-02 0.154D-02 0.355D-02 0.237D-02
 Coeff:     -0.136D-01-0.553D-01 0.317D-01 0.144D+00-0.131D+00-0.283D+00
 Coeff:      0.104D+00 0.120D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.09D-09 MaxDP=2.27D-06 DE=-2.09D-11 OVMax= 6.56D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.58D-09    CP:  1.00D+00  2.35D+00  2.54D+00  1.53D+00  1.98D+00
                    CP:  1.63D+00
 E= -2905.10463714764     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 4.97D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10463714764     IErMin=20 ErrMin= 4.97D-09
 ErrMax= 4.97D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-14 BMatP= 2.37D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-04-0.122D-05-0.669D-04-0.812D-04 0.348D-03 0.700D-03
 Coeff-Com: -0.477D-03-0.184D-02-0.671D-04 0.323D-02 0.451D-02-0.644D-02
 Coeff-Com: -0.511D-01 0.301D-02 0.117D+00-0.278D-01-0.190D+00-0.129D+00
 Coeff-Com:  0.485D+00 0.794D+00
 Coeff:      0.156D-04-0.122D-05-0.669D-04-0.812D-04 0.348D-03 0.700D-03
 Coeff:     -0.477D-03-0.184D-02-0.671D-04 0.323D-02 0.451D-02-0.644D-02
 Coeff:     -0.511D-01 0.301D-02 0.117D+00-0.278D-01-0.190D+00-0.129D+00
 Coeff:      0.485D+00 0.794D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.36D-09 MaxDP=1.08D-06 DE=-3.82D-11 OVMax= 1.90D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.20D-09    CP:  1.00D+00  2.34D+00  2.55D+00  1.58D+00  2.14D+00
                    CP:  1.84D+00  1.14D+00
 E= -2905.10463714770     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 3.19D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10463714770     IErMin=20 ErrMin= 3.19D-09
 ErrMax= 3.19D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-14 BMatP= 7.95D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.951D-05 0.117D-04-0.100D-03-0.170D-03 0.307D-03 0.102D-02
 Coeff-Com: -0.399D-03-0.168D-02 0.543D-04 0.270D-02 0.402D-02-0.550D-02
 Coeff-Com: -0.112D-01-0.580D-03 0.303D-01 0.287D-01-0.624D-01-0.198D+00
 Coeff-Com:  0.128D+00 0.109D+01
 Coeff:      0.951D-05 0.117D-04-0.100D-03-0.170D-03 0.307D-03 0.102D-02
 Coeff:     -0.399D-03-0.168D-02 0.543D-04 0.270D-02 0.402D-02-0.550D-02
 Coeff:     -0.112D-01-0.580D-03 0.303D-01 0.287D-01-0.624D-01-0.198D+00
 Coeff:      0.128D+00 0.109D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.50D-09 MaxDP=4.77D-07 DE=-6.00D-11 OVMax= 7.90D-08

 Error on total polarization charges =  0.01697
 SCF Done:  E(UBHandHLYP) =  -2905.10463715     A.U. after   28 cycles
            NFock= 28  Conv=0.15D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900717599813D+03 PE=-1.116061508553D+04 EE= 3.211693573631D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Sat Jul 24 08:05:29 2021, MaxMem=  4294967296 cpu:     14461.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.95653837D+02


 **** Warning!!: The largest beta MO coefficient is  0.96110834D+02

 Leave Link  801 at Sat Jul 24 08:05:29 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sat Jul 24 08:05:33 2021, MaxMem=  4294967296 cpu:        53.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 08:05:33 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 08:20:53 2021, MaxMem=  4294967296 cpu:     13779.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 2.62D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.52D+01 5.36D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.58D-01 1.56D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.41D-03 6.39D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.38D-05 6.65D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.39D-07 4.97D-05.
    103 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.53D-09 4.27D-06.
     38 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.54D-11 4.22D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.99D-13 4.25D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 7.99D-15 4.07D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 9.37D-16 1.90D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 5.87D-15 4.49D-09.
      1 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 6.39D-16 1.26D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   874 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.02 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 09:51:30 2021, MaxMem=  4294967296 cpu:     81618.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Sat Jul 24 09:52:00 2021, MaxMem=  4294967296 cpu:       442.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 09:52:00 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 10:02:14 2021, MaxMem=  4294967296 cpu:      9195.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.18873779D+00-3.17511997D+00-2.02813890D-01
 Polarizability= 2.43955299D+02-5.37338027D+00 2.14177341D+02
                -6.86426120D+00-2.48115508D+00 1.92923055D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000215976   -0.000053635   -0.001085861
      2        6           0.000004652   -0.000042927    0.000077905
      3        6           0.000005943    0.000043874   -0.000021715
      4        1          -0.000028402   -0.000017566   -0.000033766
      5        1           0.000025675    0.000002991   -0.000000002
      6        1          -0.000000898   -0.000021774   -0.000077889
      7        6           0.000040960    0.000056668    0.000064780
      8        1          -0.000152958    0.000065839    0.000119100
      9        1           0.000069286   -0.000061475   -0.000003010
     10        1          -0.000017310   -0.000031953    0.000000989
     11        6          -0.001112638   -0.000506637    0.000730261
     12        8           0.000768911   -0.000066214    0.000476399
     13        7          -0.000069929   -0.000620822   -0.000528898
     14        1          -0.000433256    0.000730693    0.000277807
     15        1           0.000445671   -0.000085904    0.000195758
     16       29          -0.000572178   -0.000059585   -0.001846188
     17        1          -0.000049958    0.000125140   -0.000100145
     18        1           0.000036502   -0.000075528   -0.000150147
     19        1          -0.000116959   -0.000023280    0.000019291
     20        6           0.000034023    0.000138963    0.000007251
     21        6          -0.000230403   -0.000345933    0.000256655
     22        1          -0.000081395    0.000052281   -0.000127282
     23        6          -0.000121220   -0.000081992    0.000043734
     24        1           0.000005618   -0.000108229    0.000034617
     25        8           0.000005327    0.000072267   -0.000419791
     26        6          -0.000319030    0.000554092   -0.000229087
     27        1          -0.000027189    0.000040962    0.000044798
     28        7          -0.000180050    0.001125394   -0.001027012
     29        6          -0.000495751    0.000107592    0.000063781
     30        8           0.000753968   -0.000186422    0.000756294
     31        1           0.000067758   -0.000050374    0.000226662
     32        1           0.000011407    0.000013704   -0.000007679
     33       17           0.000220866    0.000721556    0.001133966
     34        1           0.000013245   -0.000131167    0.000067406
     35        1           0.000042769    0.000194963   -0.000089725
     36        8           0.000187098   -0.000014472    0.000032301
     37        1          -0.000038815    0.000046580   -0.000091235
     38        1           0.000449889   -0.000028721    0.000354080
     39        1           0.001129097   -0.001336871   -0.000330652
     40        1          -0.000486305   -0.000142078    0.001186249
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001846188 RMS     0.000424650
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 10:02:15 2021, MaxMem=  4294967296 cpu:        13.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001632697 RMS     0.000331999
 Search for a local minimum.
 Step number   8 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .33200D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.38D-03 DEPred=-2.42D-03 R= 5.72D-01
 TightC=F SS=  1.41D+00  RLast= 1.06D+00 DXNew= 6.0000D-01 3.1777D+00
 Trust test= 5.72D-01 RLast= 1.06D+00 DXMaxT set to 6.00D-01
 ITU=  1  1  0 -1  1  1 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00288  -0.00046   0.00005   0.00135   0.00197
     Eigenvalues ---    0.00227   0.00278   0.00294   0.00298   0.00674
     Eigenvalues ---    0.00805   0.01088   0.01408   0.01920   0.02111
     Eigenvalues ---    0.02187   0.03408   0.03496   0.03667   0.03777
     Eigenvalues ---    0.03840   0.03979   0.04110   0.04274   0.04342
     Eigenvalues ---    0.04554   0.04560   0.04586   0.04735   0.04763
     Eigenvalues ---    0.04782   0.04838   0.04878   0.04880   0.04965
     Eigenvalues ---    0.05003   0.05024   0.05109   0.05215   0.05891
     Eigenvalues ---    0.05914   0.06081   0.06363   0.06625   0.08045
     Eigenvalues ---    0.08650   0.09338   0.09612   0.11074   0.12290
     Eigenvalues ---    0.12644   0.12669   0.12962   0.13116   0.13453
     Eigenvalues ---    0.13642   0.14117   0.14580   0.14836   0.15227
     Eigenvalues ---    0.15552   0.15904   0.15926   0.16129   0.17042
     Eigenvalues ---    0.18459   0.18967   0.19153   0.19582   0.19943
     Eigenvalues ---    0.20570   0.21272   0.25155   0.25499   0.25644
     Eigenvalues ---    0.27065   0.28257   0.29832   0.30537   0.31407
     Eigenvalues ---    0.31724   0.31993   0.34175   0.34417   0.34830
     Eigenvalues ---    0.34861   0.34891   0.35006   0.35013   0.35161
     Eigenvalues ---    0.35283   0.35536   0.35554   0.35622   0.35917
     Eigenvalues ---    0.36136   0.36249   0.36317   0.36409   0.37946
     Eigenvalues ---    0.39844   0.43189   0.46700   0.47281   0.47320
     Eigenvalues ---    0.47557   0.47790   0.51910   0.54995   0.55213
     Eigenvalues ---    0.62336   0.85274   0.89038   1.53778
 Eigenvalue     1 is  -2.88D-03 should be greater than     0.000000 Eigenvector:
                          D89       D95       D90       D92       D91
   1                    0.28055   0.24982   0.23648   0.23524   0.23450
                          A72       D96       D97       D93       D94
   1                   -0.20660   0.20575   0.20378   0.19118   0.18920
 Eigenvalue     2 is  -4.64D-04 should be greater than     0.000000 Eigenvector:
                          D80       D78       D55       D83       D52
   1                    0.18896   0.18697   0.18242   0.18162   0.17988
                          D81       D49       D79       D98       D86
   1                    0.17963   0.17799   0.17521   0.17484   0.17432
 RFO step:  Lambda=-3.04763186D-03 EMin=-2.87600922D-03
 I=     1 Eig=   -2.88D-03 Dot1= -3.81D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -4.64D-04 Dot1=  1.38D-04
 I=     2 Stepn=  3.00D-01 RXN=   6.71D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  5.19D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  2.51D-04.
 Quintic linear search produced a step of  0.34481.
 Iteration  1 RMS(Cart)=  0.21403191 RMS(Int)=  0.00769402
 Iteration  2 RMS(Cart)=  0.02467062 RMS(Int)=  0.00027228
 Iteration  3 RMS(Cart)=  0.00012755 RMS(Int)=  0.00026876
 Iteration  4 RMS(Cart)=  0.00000007 RMS(Int)=  0.00026876
 ITry= 1 IFail=0 DXMaxC= 7.39D-01 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91639   0.00001  -0.00018   0.00103   0.00085   2.91725
    R2        2.86545  -0.00104   0.00072  -0.00056   0.00016   2.86561
    R3        2.78402  -0.00033  -0.00047   0.00299   0.00252   2.78653
    R4        2.05236  -0.00003  -0.00022  -0.00027  -0.00049   2.05186
    R5        2.88168  -0.00001  -0.00024   0.00009  -0.00015   2.88154
    R6        2.88353  -0.00019   0.00048   0.00051   0.00100   2.88453
    R7        2.05573   0.00014  -0.00002  -0.00067  -0.00068   2.05504
    R8        2.05265  -0.00004   0.00006   0.00002   0.00008   2.05273
    R9        2.05119  -0.00002   0.00004  -0.00007  -0.00003   2.05116
   R10        2.04704   0.00003  -0.00017   0.00005  -0.00013   2.04692
   R11        2.05432  -0.00019   0.00060   0.00004   0.00064   2.05497
   R12        2.05279  -0.00005   0.00028   0.00006   0.00034   2.05314
   R13        2.04990   0.00003  -0.00002  -0.00016  -0.00018   2.04972
   R14        2.27943   0.00065  -0.00214   0.00090  -0.00124   2.27819
   R15        2.47246  -0.00007   0.00259  -0.00161   0.00098   2.47344
   R16        1.90620  -0.00017   0.00005   0.00054   0.00059   1.90679
   R17        1.91002  -0.00006   0.00006   0.00044   0.00049   1.91051
   R18        3.81955   0.00025   0.00752   0.00164   0.00916   3.82871
   R19        3.82901   0.00022   0.00488  -0.01173  -0.00686   3.82215
   R20        4.31176   0.00122  -0.02752   0.00390  -0.02362   4.28814
   R21        2.05731  -0.00016   0.00023  -0.00013   0.00010   2.05741
   R22        2.04894  -0.00016   0.00025  -0.00024   0.00001   2.04895
   R23        2.05472  -0.00001  -0.00022   0.00329   0.00307   2.05779
   R24        2.88738   0.00000   0.00003   0.00121   0.00123   2.88861
   R25        2.04942  -0.00002   0.00006   0.00006   0.00012   2.04954
   R26        2.88733  -0.00006   0.00003  -0.00009  -0.00006   2.88727
   R27        2.92190  -0.00051   0.00148  -0.00618  -0.00470   2.91721
   R28        2.05486   0.00012   0.00000  -0.00032  -0.00032   2.05455
   R29        2.04136   0.00007  -0.00023   0.00021  -0.00002   2.04134
   R30        2.05020   0.00001  -0.00006   0.00012   0.00006   2.05026
   R31        2.44788   0.00014  -0.00109  -0.00026  -0.00135   2.44653
   R32        1.81704  -0.00005   0.00014   0.00037   0.00052   1.81755
   R33        2.79025  -0.00069   0.00032  -0.00208  -0.00176   2.78849
   R34        2.86366  -0.00025  -0.00024   0.00165   0.00141   2.86508
   R35        2.05914  -0.00036   0.00003   0.00062   0.00065   2.05979
   R36        1.90569   0.00033  -0.00056   0.00197   0.00141   1.90710
   R37        1.90513  -0.00019  -0.00005  -0.00145  -0.00150   1.90363
   R38        2.30043  -0.00046   0.00110   0.00001   0.00111   2.30154
   R39        1.81471   0.00007  -0.00026   0.00015  -0.00011   1.81460
    A1        2.01823   0.00085  -0.00342  -0.01073  -0.01413   2.00409
    A2        1.96473  -0.00005  -0.00289   0.00260  -0.00031   1.96442
    A3        1.89928  -0.00013   0.00278   0.00432   0.00712   1.90641
    A4        1.86954  -0.00074   0.00170   0.00369   0.00532   1.87486
    A5        1.83789  -0.00033   0.00209   0.00152   0.00363   1.84152
    A6        1.86430   0.00037   0.00031  -0.00091  -0.00061   1.86369
    A7        1.96932   0.00011   0.00240  -0.00079   0.00162   1.97093
    A8        1.97092  -0.00003  -0.00405  -0.00365  -0.00769   1.96323
    A9        1.81482  -0.00003   0.00099   0.00403   0.00501   1.81983
   A10        1.94927  -0.00010   0.00170   0.00010   0.00180   1.95107
   A11        1.86512   0.00005  -0.00091   0.00025  -0.00067   1.86445
   A12        1.88403   0.00000  -0.00015   0.00066   0.00052   1.88454
   A13        1.94014   0.00007  -0.00052  -0.00040  -0.00093   1.93921
   A14        1.90930  -0.00003  -0.00007   0.00014   0.00007   1.90937
   A15        1.95287  -0.00006   0.00073   0.00020   0.00093   1.95380
   A16        1.88229  -0.00001  -0.00014   0.00017   0.00003   1.88232
   A17        1.89064   0.00003  -0.00026   0.00007  -0.00019   1.89045
   A18        1.88650   0.00000   0.00026  -0.00016   0.00009   1.88659
   A19        1.96783  -0.00014  -0.00090   0.00019  -0.00072   1.96711
   A20        1.94240   0.00010  -0.00034  -0.00055  -0.00089   1.94151
   A21        1.91567   0.00000   0.00119   0.00081   0.00200   1.91767
   A22        1.88744   0.00001  -0.00021  -0.00099  -0.00121   1.88624
   A23        1.86857   0.00004   0.00057   0.00155   0.00212   1.87069
   A24        1.87832   0.00000  -0.00026  -0.00100  -0.00127   1.87706
   A25        2.14617  -0.00079   0.00236   0.00042   0.00278   2.14895
   A26        1.99170   0.00053  -0.00264   0.00005  -0.00260   1.98911
   A27        2.14476   0.00025   0.00036  -0.00042  -0.00006   2.14470
   A28        1.90985  -0.00032  -0.00108  -0.00005  -0.00082   1.90903
   A29        1.91893   0.00019  -0.00114   0.00059  -0.00101   1.91793
   A30        1.97305  -0.00002   0.00535  -0.01260  -0.00706   1.96599
   A31        1.85066   0.00020  -0.00027  -0.00130  -0.00156   1.84910
   A32        1.93417   0.00041   0.00253   0.00943   0.01186   1.94603
   A33        1.87290  -0.00045  -0.00580   0.00469  -0.00117   1.87174
   A34        1.65824   0.00163  -0.00137   0.00857   0.00741   1.66565
   A35        1.66887  -0.00098   0.00480   0.02034   0.02511   1.69398
   A36        1.89049   0.00004   0.00007   0.00162   0.00168   1.89217
   A37        1.98305  -0.00013   0.00139  -0.00269  -0.00130   1.98175
   A38        1.86720   0.00000  -0.00056   0.00321   0.00265   1.86986
   A39        1.93879  -0.00005   0.00029  -0.00290  -0.00261   1.93618
   A40        1.87874   0.00003  -0.00024  -0.00169  -0.00192   1.87682
   A41        1.90154   0.00013  -0.00106   0.00267   0.00162   1.90316
   A42        1.89125   0.00000  -0.00060   0.00412   0.00353   1.89478
   A43        1.90198  -0.00008   0.00051   0.00050   0.00099   1.90297
   A44        1.88262   0.00015  -0.00085   0.00653   0.00568   1.88830
   A45        1.89706   0.00030  -0.00108  -0.00012  -0.00121   1.89585
   A46        1.93734  -0.00019   0.00107  -0.01285  -0.01178   1.92556
   A47        1.95237  -0.00018   0.00092   0.00216   0.00304   1.95540
   A48        1.92491   0.00005  -0.00037  -0.00042  -0.00079   1.92412
   A49        1.97238  -0.00010   0.00077   0.00003   0.00081   1.97318
   A50        1.90627   0.00002  -0.00046   0.00018  -0.00028   1.90599
   A51        1.89230   0.00002   0.00005   0.00003   0.00008   1.89238
   A52        1.87952   0.00001  -0.00019   0.00042   0.00023   1.87975
   A53        1.88585   0.00001   0.00018  -0.00022  -0.00005   1.88581
   A54        1.92811  -0.00009   0.00056   0.00013   0.00069   1.92880
   A55        2.00259   0.00064   0.00006  -0.00190  -0.00188   2.00071
   A56        2.02222  -0.00035  -0.00338   0.02326   0.01989   2.04211
   A57        1.89184  -0.00030   0.00043  -0.00750  -0.00706   1.88478
   A58        1.85347  -0.00055  -0.00015  -0.00645  -0.00665   1.84682
   A59        1.86499  -0.00003   0.00127  -0.00415  -0.00292   1.86207
   A60        1.81379   0.00062   0.00235  -0.00540  -0.00305   1.81074
   A61        1.99494  -0.00056  -0.00088  -0.01641  -0.01719   1.97775
   A62        1.83669   0.00089   0.00673   0.03033   0.03694   1.87363
   A63        1.91827  -0.00062  -0.00567  -0.01203  -0.01791   1.90036
   A64        1.94841  -0.00063   0.00141  -0.00331  -0.00077   1.94764
   A65        1.91305   0.00098   0.00096   0.00104   0.00067   1.91371
   A66        1.84562  -0.00005  -0.00261   0.00233  -0.00025   1.84537
   A67        2.03360   0.00008   0.00069   0.00477   0.00545   2.03905
   A68        2.12550   0.00011  -0.00125   0.00207   0.00081   2.12632
   A69        2.12313  -0.00017   0.00058  -0.00700  -0.00642   2.11670
   A70        1.91772   0.00011  -0.00182   0.00047  -0.00134   1.91637
   A71        3.32711   0.00065   0.00343   0.02890   0.03252   3.35963
   A72        3.17878  -0.00011   0.00105   0.10259   0.10462   3.28341
    D1       -1.37413   0.00001   0.00440  -0.01512  -0.01069  -1.38482
    D2        0.85700  -0.00006   0.00535  -0.01881  -0.01342   0.84358
    D3        2.89465  -0.00009   0.00376  -0.01740  -0.01361   2.88104
    D4        2.75230   0.00038   0.00738  -0.01365  -0.00629   2.74601
    D5       -1.29975   0.00032   0.00833  -0.01733  -0.00902  -1.30877
    D6        0.73789   0.00028   0.00675  -0.01592  -0.00921   0.72869
    D7        0.68918   0.00004   0.00692  -0.01694  -0.01002   0.67916
    D8        2.92031  -0.00003   0.00787  -0.02062  -0.01275   2.90756
    D9       -1.32522  -0.00006   0.00629  -0.01921  -0.01294  -1.33817
   D10       -2.35410  -0.00017   0.01485   0.02942   0.04428  -2.30982
   D11        0.82217  -0.00002   0.01257   0.02761   0.04018   0.86236
   D12       -0.14822  -0.00023   0.00986   0.02802   0.03788  -0.11034
   D13        3.02806  -0.00007   0.00757   0.02622   0.03378   3.06183
   D14        1.83203  -0.00028   0.01188   0.02928   0.04117   1.87320
   D15       -1.27488  -0.00012   0.00959   0.02747   0.03707  -1.23781
   D16       -1.28179   0.00000   0.01202  -0.02770  -0.01558  -1.29737
   D17        0.74415   0.00016   0.01040  -0.02897  -0.01851   0.72564
   D18        2.83667  -0.00028   0.00580  -0.03094  -0.02533   2.81135
   D19        2.76408  -0.00050   0.01725  -0.01847  -0.00110   2.76298
   D20       -1.49317  -0.00034   0.01563  -0.01973  -0.00403  -1.49720
   D21        0.59936  -0.00078   0.01103  -0.02171  -0.01085   0.58851
   D22        0.80179   0.00004   0.01396  -0.02146  -0.00739   0.79440
   D23        2.82773   0.00021   0.01234  -0.02273  -0.01032   2.81740
   D24       -1.36293  -0.00024   0.00774  -0.02470  -0.01714  -1.38007
   D25       -0.91427  -0.00003   0.00089  -0.00965  -0.00876  -0.92302
   D26       -2.99108  -0.00004   0.00143  -0.00970  -0.00826  -2.99934
   D27        1.20209   0.00001   0.00070  -0.00971  -0.00901   1.19308
   D28        3.12648   0.00000   0.00298  -0.00406  -0.00108   3.12540
   D29        1.04967  -0.00001   0.00352  -0.00411  -0.00059   1.04908
   D30       -1.04035   0.00004   0.00278  -0.00412  -0.00134  -1.04168
   D31        1.06975   0.00003   0.00278  -0.00507  -0.00229   1.06746
   D32       -1.00707   0.00002   0.00332  -0.00511  -0.00180  -1.00886
   D33       -3.09708   0.00007   0.00258  -0.00512  -0.00255  -3.09963
   D34        0.92069  -0.00001   0.00244  -0.00688  -0.00443   0.91626
   D35       -1.20374   0.00001   0.00362  -0.00533  -0.00170  -1.20545
   D36        3.00206  -0.00005   0.00339  -0.00426  -0.00086   3.00120
   D37       -3.12090   0.00004   0.00380  -0.01095  -0.00715  -3.12806
   D38        1.03784   0.00006   0.00498  -0.00940  -0.00442   1.03342
   D39       -1.03954   0.00000   0.00475  -0.00833  -0.00358  -1.04312
   D40       -1.07555   0.00004   0.00356  -0.01019  -0.00663  -1.08218
   D41        3.08320   0.00006   0.00474  -0.00864  -0.00390   3.07930
   D42        1.00581   0.00000   0.00452  -0.00757  -0.00305   1.00276
   D43        3.09926  -0.00003   0.00113   0.00171   0.00284   3.10210
   D44       -0.00768   0.00015  -0.00121  -0.00012  -0.00132  -0.00900
   D45        1.19201   0.00007  -0.02726   0.01316  -0.01318   1.17883
   D46       -0.95933   0.00020  -0.03157   0.01532  -0.01588  -0.97520
   D47       -2.97245   0.00000  -0.02929   0.00925  -0.01961  -2.99206
   D48       -2.12622   0.00005   0.09346   0.05078   0.14248  -1.98374
   D49        2.01371   0.00073   0.09450   0.01808   0.11261   2.12632
   D50       -0.01701   0.00041   0.09237   0.00291   0.09515   0.07815
   D51        1.93715  -0.00012   0.08632   0.04799   0.13317   2.07032
   D52       -0.20611   0.00056   0.08735   0.01528   0.10330  -0.10281
   D53       -2.23682   0.00024   0.08522   0.00011   0.08584  -2.15098
   D54       -0.05702  -0.00013   0.09083   0.02288   0.11258   0.05557
   D55       -2.20028   0.00054   0.09186  -0.00982   0.08271  -2.11756
   D56        2.05220   0.00023   0.08973  -0.02499   0.06525   2.11745
   D57        2.90895  -0.00018   0.12306   0.00858   0.13284   3.04178
   D58        0.76503   0.00032   0.11710   0.00122   0.11821   0.88324
   D59       -1.21486   0.00021   0.11916  -0.01157   0.10804  -1.10682
   D60       -0.94155  -0.00001  -0.00173  -0.01294  -0.01467  -0.95622
   D61       -3.00615  -0.00008  -0.00139  -0.01578  -0.01716  -3.02331
   D62        1.12269   0.00007  -0.00252  -0.00995  -0.01247   1.11022
   D63       -3.07831   0.00007  -0.00306  -0.01088  -0.01394  -3.09225
   D64        1.14027   0.00000  -0.00272  -0.01372  -0.01643   1.12384
   D65       -1.01407   0.00015  -0.00384  -0.00789  -0.01174  -1.02581
   D66        1.13815  -0.00001  -0.00229  -0.00874  -0.01103   1.12712
   D67       -0.92645  -0.00008  -0.00195  -0.01158  -0.01352  -0.93997
   D68       -3.08079   0.00007  -0.00307  -0.00575  -0.00883  -3.08962
   D69       -3.10669  -0.00010  -0.00244   0.00522   0.00278  -3.10391
   D70        1.05532  -0.00008  -0.00277   0.00546   0.00270   1.05802
   D71       -1.04437  -0.00004  -0.00318   0.00560   0.00242  -1.04195
   D72       -1.04887   0.00003  -0.00349   0.01037   0.00689  -1.04199
   D73        3.11314   0.00004  -0.00382   0.01061   0.00680   3.11994
   D74        1.01344   0.00009  -0.00423   0.01075   0.00653   1.01997
   D75        1.09644  -0.00012  -0.00228  -0.00454  -0.00683   1.08961
   D76       -1.02473  -0.00011  -0.00261  -0.00430  -0.00692  -1.03165
   D77       -3.12443  -0.00007  -0.00302  -0.00417  -0.00719  -3.13162
   D78        1.36261  -0.00028  -0.00575  -0.02810  -0.03384   1.32876
   D79       -0.80827   0.00024  -0.00255  -0.03790  -0.04049  -0.84875
   D80       -2.83803  -0.00013  -0.00378  -0.03996  -0.04374  -2.88177
   D81       -0.70685  -0.00026  -0.00511  -0.02970  -0.03479  -0.74164
   D82       -2.87772   0.00026  -0.00192  -0.03950  -0.04144  -2.91916
   D83        1.37570  -0.00011  -0.00314  -0.04157  -0.04468   1.33101
   D84       -2.82913  -0.00039  -0.00511  -0.02196  -0.02706  -2.85619
   D85        1.28318   0.00013  -0.00192  -0.03176  -0.03371   1.24948
   D86       -0.74658  -0.00023  -0.00315  -0.03383  -0.03695  -0.78354
   D87       -3.08332  -0.00045   0.00109   0.01492   0.01601  -3.06730
   D88        0.01199   0.00004   0.00141   0.01074   0.01214   0.02413
   D89       -2.54253  -0.00044   0.02112  -0.19047  -0.16976  -2.71229
   D90       -0.46047  -0.00014   0.03028  -0.16493  -0.13436  -0.59483
   D91        1.57848   0.00003   0.02852  -0.16340  -0.13471   1.44376
   D92       -0.28498  -0.00088   0.01652  -0.16625  -0.15018  -0.43516
   D93        1.79707  -0.00058   0.02569  -0.14072  -0.11478   1.68229
   D94       -2.44716  -0.00042   0.02392  -0.13918  -0.11513  -2.56230
   D95        1.64318  -0.00043   0.01963  -0.17688  -0.15766   1.48552
   D96       -2.55795  -0.00013   0.02880  -0.15135  -0.12227  -2.68022
   D97       -0.51900   0.00003   0.02703  -0.14981  -0.12262  -0.64162
   D98       -0.67646  -0.00004  -0.02872   0.11501   0.08629  -0.59016
   D99        2.51136  -0.00054  -0.02898   0.11892   0.08994   2.60129
   D100      -2.92255  -0.00016  -0.02607   0.10539   0.07932  -2.84323
   D101       0.26526  -0.00066  -0.02634   0.10930   0.08296   0.34822
   D102       1.39669  -0.00017  -0.02840   0.11477   0.08637   1.48306
   D103      -1.69868  -0.00067  -0.02867   0.11868   0.09001  -1.60867
         Item               Value     Threshold  Converged?
 Maximum Force            0.001633     0.000450     NO 
 RMS     Force            0.000332     0.000300     NO 
 Maximum Displacement     0.739480     0.001800     NO 
 RMS     Displacement     0.224167     0.001200     NO 
 Predicted change in Energy=-6.320169D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 10:02:20 2021, MaxMem=  4294967296 cpu:        81.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.865349   -0.314498    0.460063
      2          6           0       -4.064788   -0.932590   -0.289900
      3          6           0       -5.363554   -0.165048   -0.068018
      4          1           0       -5.564629   -0.034372    0.991438
      5          1           0       -6.189844   -0.722953   -0.497136
      6          1           0       -5.340348    0.812876   -0.533215
      7          6           0       -3.778651   -1.144916   -1.774160
      8          1           0       -2.861912   -1.702988   -1.949302
      9          1           0       -3.701915   -0.197129   -2.299742
     10          1           0       -4.587511   -1.706511   -2.228972
     11          6           0       -2.248820    0.896293   -0.213281
     12          8           0       -1.061570    1.025066   -0.378354
     13          7           0       -1.782901   -1.287828    0.695206
     14          1           0       -2.056601   -1.921680    1.431046
     15          1           0       -1.649259   -1.859165   -0.128100
     16         29           0       -0.008951   -0.398129    1.103223
     17          1           0        4.482481   -0.447625    0.654695
     18          1           0        3.996088    1.777245    1.660625
     19          1           0        3.982458    2.504238    0.054829
     20          6           0        4.389060    1.690788    0.653792
     21          6           0        4.105412    0.337693    0.001671
     22          1           0        4.511497    1.075253   -1.987584
     23          6           0        4.846395    0.274372   -1.333001
     24          1           0        4.711715   -0.665904   -1.847437
     25          8           0        2.892605   -1.970344   -1.277327
     26          6           0        2.584920    0.133252   -0.169735
     27          1           0        5.462116    1.835598    0.716063
     28          7           0        1.773625    0.550806    0.989944
     29          6           0        2.113583   -1.264000   -0.522138
     30          8           0        1.028638   -1.677037   -0.153860
     31          1           0        2.478258   -2.810032   -1.497135
     32          1           0        5.908222    0.413065   -1.158639
     33         17           0       -0.651066    0.452936    3.106366
     34          1           0       -4.193963   -1.909486    0.170103
     35          1           0       -3.193327    0.031381    1.435644
     36          8           0       -3.118575    1.807881   -0.567858
     37          1           0       -2.662738    2.559574   -0.954178
     38          1           0        2.257109    0.738137   -1.015156
     39          1           0        2.257689    0.386864    1.860163
     40          1           0        1.612113    1.544338    0.950205
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543741   0.000000
     3  C    2.557779   1.524843   0.000000
     4  H    2.765311   2.167521   1.086257   0.000000
     5  H    3.483580   2.145404   1.085429   1.755245   0.000000
     6  H    2.895375   2.175525   1.083181   1.758607   1.755481
     7  C    2.552541   1.526428   2.526456   3.474415   2.760923
     8  H    2.780819   2.189529   3.487506   4.328615   3.760903
     9  H    2.886198   2.170724   2.782564   3.785242   3.116997
    10  H    3.483454   2.152253   2.765515   3.757905   2.556192
    11  C    1.516415   2.578453   3.293799   3.648572   4.270152
    12  O    2.398123   3.586022   4.474342   4.824550   5.419305
    13  N    1.474569   2.510704   3.829389   3.995043   4.600207
    14  H    2.044485   2.823610   4.033471   4.007674   4.715775
    15  H    2.052025   2.592200   4.082846   4.462438   4.695112
    16  Cu   2.929105   4.321603   5.486155   5.568696   6.392972
    17  H    7.351612   8.612970   9.876566  10.061242  10.737832
    18  H    7.272968   8.724991   9.714093   9.753824  10.707947
    19  H    7.416329   8.757213   9.720499   9.923137  10.686213
    20  C    7.528954   8.901697   9.953824  10.107725  10.911645
    21  C    7.016194   8.273500   9.482558   9.727680  10.361760
    22  H    7.895583   8.970296  10.136059  10.565706  10.953249
    23  C    7.939322   9.052844  10.297394  10.671821  11.112691
    24  H    7.928425   8.917625  10.243448  10.679948  10.985015
    25  O    6.238140   7.103328   8.537311   8.967725   9.200846
    26  C    5.504776   6.735657   7.954719   8.233564   8.822514
    27  H    8.604366   9.971796  11.036869  11.187570  11.991088
    28  N    4.748643   6.158371   7.250590   7.361550   8.200653
    29  C    5.162948   6.191609   7.571096   7.921984   8.321073
    30  O    4.170917   5.149340   6.569140   6.890663   7.289349
    31  H    6.213891   6.913295   8.398353   8.864836   8.971727
    32  H    8.951261  10.100812  11.339162  11.681153  12.169277
    33  Cl   3.534816   5.010768   5.715431   5.371545   6.711631
    34  H    2.096015   1.087481   2.113696   2.463609   2.415907
    35  H    1.085800   2.160136   2.647541   2.413445   3.644691
    36  O    2.371759   2.912518   3.030218   3.436348   3.980303
    37  H    3.209583   3.821285   3.937417   4.351431   4.839870
    38  H    5.433589   6.579035   7.732226   8.111891   8.588023
    39  H    5.357024   6.807161   7.880725   7.881674   8.840213
    40  H    4.872697   6.316663   7.253875   7.348446   8.252632
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.794958   0.000000
     8  H    3.804933   1.087442   0.000000
     9  H    2.612506   1.086473   1.759552   0.000000
    10  H    3.128845   1.084665   1.748119   1.751434   0.000000
    11  C    3.109158   2.990528   3.185264   2.767738   4.038202
    12  O    4.286834   3.746948   3.626483   3.486676   4.828929
    13  N    4.310151   3.178240   2.886182   3.720477   4.073322
    14  H    4.703096   3.720506   3.481825   4.427179   4.455058
    15  H    4.574720   2.784596   2.193557   3.419325   3.615286
    16  Cu   5.706860   4.800798   4.377208   5.025788   5.811936
    17  H    9.974365   8.638972   7.892834   8.704928   9.600264
    18  H    9.639086   8.987955   8.495632   8.879297  10.047074
    19  H    9.493219   8.769055   8.280259   8.478854   9.817867
    20  C    9.840787   8.980405   8.418456   8.817679  10.021517
    21  C    9.472818   8.216456   7.517598   8.157015   9.204425
    22  H    9.962072   8.584943   7.879546   8.317243   9.517795
    23  C   10.232271   8.752166   7.981715   8.615712   9.681179
    24  H   10.244898   8.504183   7.644981   8.438809   9.365043
    25  O    8.722473   6.740463   5.799784   6.904877   7.545023
    26  C    7.962655   6.686025   6.017193   6.646079   7.685633
    27  H   10.922448  10.023793   9.429485   9.859336  11.055078
    28  N    7.279925   6.429892   5.933545   6.431406   7.478032
    29  C    7.737869   6.024961   5.194714   6.173986   6.929196
    30  O    6.848910   5.100839   4.284935   5.401210   5.987328
    31  H    8.670940   6.480607   5.472423   6.757660   7.188771
    32  H   11.273035   9.830649   9.056383   9.696864  10.760976
    33  Cl   5.946887   6.012857   5.924156   6.241495   6.973137
    34  H    3.036463   2.130073   2.511748   3.045391   2.439598
    35  H    3.016097   3.468303   3.817818   3.776769   4.288757
    36  O    2.434648   3.257280   3.781595   2.712890   4.155482
    37  H    3.224556   3.954855   4.381709   3.238803   4.850705
    38  H    7.613094   6.368074   5.747703   6.167240   7.368750
    39  H    7.977463   7.210552   6.714895   7.291278   8.243786
    40  H    7.146487   6.611701   6.242529   6.467902   7.688337
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.205568   0.000000
    13  N    2.410977   2.649967   0.000000
    14  H    3.268292   3.598240   1.009030   0.000000
    15  H    2.821219   2.954115   1.011000   1.612691   0.000000
    16  Cu   2.902709   2.308367   2.026065   2.573237   2.518213
    17  H    6.918808   5.828594   6.321597   6.747974   6.340619
    18  H    6.579246   5.504827   6.612369   7.097168   6.949314
    19  H    6.440978   5.274260   6.930311   7.612684   7.126639
    20  C    6.741253   5.587297   6.853245   7.429710   7.048037
    21  C    6.382359   5.226338   6.147808   6.717015   6.161109
    22  H    6.991570   5.800966   7.238850   7.988025   7.072722
    23  C    7.209898   6.031496   7.106452   7.753319   6.942426
    24  H    7.318467   6.192608   7.002275   7.624665   6.696415
    25  O    5.981978   5.041442   5.120261   5.642012   4.686322
    26  C    4.893789   3.759753   4.673912   5.322496   4.679715
    27  H    7.823331   6.664322   7.889645   8.435605   8.058259
    28  N    4.212740   3.183629   4.014514   4.580217   4.332912
    29  C    4.877788   3.916898   4.082289   4.651656   3.829943
    30  O    4.167408   3.423555   2.962626   3.477137   2.684207
    31  H    6.142507   5.337605   5.028016   5.470682   4.451382
    32  H    8.225846   7.039985   8.092166   8.694590   7.958678
    33  Cl   3.710719   3.555154   3.181981   3.228162   4.099265
    34  H    3.435544   4.327157   2.544683   2.481622   2.562611
    35  H    2.087851   2.970250   2.068299   2.259782   2.898897
    36  O    1.308890   2.209068   3.600384   4.362687   3.974859
    37  H    1.867287   2.291294   4.277509   5.112567   4.608124
    38  H    4.579456   3.391383   4.832345   5.627311   4.774156
    39  H    4.986714   4.054102   4.526377   4.911885   4.925656
    40  H    4.084172   3.030395   4.428579   5.069907   4.835610
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.514043   0.000000
    18  H    4.591654   2.489683   0.000000
    19  H    5.045216   3.053418   1.762750   0.000000
    20  C    4.889587   2.140453   1.084257   1.088937   0.000000
    21  C    4.322365   1.088736   2.199179   2.170682   1.528589
    22  H    5.670837   3.049858   3.750715   2.548202   2.714911
    23  C    5.473740   2.145844   3.455929   2.764916   2.482486
    24  H    5.573400   2.522074   4.334466   3.768320   3.451703
    25  O    4.069141   2.929007   4.888114   4.794195   4.401419
    26  C    2.937849   2.148916   2.836252   2.761361   2.521713
    27  H    5.922162   2.485268   1.744947   1.753197   1.084572
    28  N    2.022594   2.906399   2.625511   3.093425   2.872813
    29  C    2.810104   2.768227   4.190161   4.245610   3.910420
    30  O    2.071825   3.754230   4.902059   5.123638   4.825659
    31  H    4.331899   3.772035   5.772206   5.736957   5.341819
    32  H    6.386469   2.462053   3.669535   3.090967   2.687998
    33  Cl   2.269186   5.759775   5.043808   5.915172   5.740232
    34  H    4.546344   8.812068   9.104427   9.292369   9.320098
    35  H    3.230360   7.730288   7.401780   7.714503   7.801122
    36  O    4.162782   8.022343   7.455569   7.162214   7.607281
    37  H    4.474762   7.917441   7.196472   6.721591   7.284794
    38  H    3.303583   3.024353   3.356128   2.690875   2.870217
    39  H    2.515319   2.664437   2.234951   3.273734   2.774579
    40  H    2.534648   3.506317   2.498456   2.709546   2.796559
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160100   0.000000
    23  C    1.527879   1.087219   0.000000
    24  H    2.189523   1.758225   1.080233   0.000000
    25  O    2.904096   3.521497   2.976431   2.309924   0.000000
    26  C    1.543720   2.811341   2.547032   2.824286   2.397196
    27  H    2.143529   2.965047   2.648622   3.659528   5.006114
    28  N    2.541521   4.078806   3.861917   4.261864   3.570551
    29  C    2.609058   3.656450   3.239189   2.977319   1.294646
    30  O    3.681014   4.802910   4.446755   4.177995   2.196037
    31  H    3.847366   4.412487   3.892115   3.115818   0.961808
    32  H    2.145256   1.753991   1.084949   1.752212   3.845604
    33  Cl   5.681240   7.279262   7.068375   7.385891   6.135687
    34  H    8.599873   9.452477   9.421074   9.215642   7.233133
    35  H    7.444575   8.495438   8.506560   8.588044   6.957419
    36  O    7.394038   7.795534   8.147259   8.310858   7.135308
    37  H    7.187368   7.398701   7.858291   8.098406   7.175405
    38  H    2.147211   2.478210   2.649623   2.947730   2.794363
    39  H    2.621162   4.512060   4.112219   4.569120   3.975348
    40  H    2.927841   4.154163   4.157694   4.724352   4.353683
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.458450   0.000000
    28  N    1.475604   3.915439   0.000000
    29  C    1.516133   4.727930   2.386522   0.000000
    30  O    2.387344   5.722857   2.612772   1.217922   0.000000
    31  H    3.230525   5.948405   4.239965   1.863819   2.278039
    32  H    3.478586   2.395228   4.661574   4.197257   5.402633
    33  Cl   4.615911   6.707928   3.219929   4.874135   4.241140
    34  H    7.088126  10.371287   6.506711   6.378165   5.237800
    35  H    5.997979   8.870720   5.013887   5.802948   4.823920
    36  O    5.957578   8.676259   5.285888   6.067456   5.432810
    37  H    5.834407   8.326290   5.243671   6.133484   5.675883
    38  H    1.089992   3.804419   2.071057   2.066935   2.843245
    39  H    2.071687   3.698127   1.009196   2.901978   3.134732
    40  H    2.047385   3.868097   1.007359   3.210301   3.454948
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.718854   0.000000
    33  Cl   6.452275   7.824072   0.000000
    34  H    6.936080  10.450547   5.172505   0.000000
    35  H    6.988683   9.471756   3.071173   2.523853   0.000000
    36  O    7.315273   9.153010   4.628650   3.939526   2.678725
    37  H    7.453678   8.838023   4.997276   4.856044   3.519167
    38  H    3.587578   3.668362   5.052303   7.073266   6.017738
    39  H    4.641147   4.737113   3.165161   7.053606   5.479065
    40  H    5.069539   4.917678   3.310916   6.800587   5.061318
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960246   0.000000
    38  H    5.499309   5.246546   0.000000
    39  H    6.067849   6.070568   2.896697   0.000000
    40  H    4.975277   4.788709   2.220051   1.607650   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.11D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.784022    0.063817    0.147863
      2          6           0       -3.995032   -0.878525    0.316926
      3          6           0       -5.267396   -0.330837   -0.320469
      4          1           0       -5.478174    0.675731    0.029312
      5          1           0       -6.107771   -0.960942   -0.046803
      6          1           0       -5.201488   -0.308726   -1.401417
      7          6           0       -3.696391   -2.301816   -0.146798
      8          1           0       -2.798635   -2.712269    0.309373
      9          1           0       -3.577273   -2.347418   -1.225758
     10          1           0       -4.519129   -2.956620    0.119345
     11          6           0       -2.113731    0.001667   -1.210946
     12          8           0       -0.920346   -0.093218   -1.353151
     13          7           0       -1.741781   -0.166560    1.165220
     14          1           0       -2.048985    0.208488    2.050153
     15          1           0       -1.618003   -1.159136    1.312160
     16         29           0        0.058107    0.589336    0.623035
     17          1           0        4.550407    0.147271    0.643230
     18          1           0        4.132937    2.045378   -0.912864
     19          1           0        4.168565    0.935503   -2.281876
     20          6           0        4.536370    1.104858   -1.271024
     21          6           0        4.211820   -0.083143   -0.365538
     22          1           0        4.672548   -1.532872   -1.899178
     23          6           0        4.968398   -1.307858   -0.877470
     24          1           0        4.806097   -2.188451   -0.273221
     25          8           0        2.932128   -2.255490    1.075667
     26          6           0        2.687318   -0.321576   -0.319537
     27          1           0        5.613090    1.220889   -1.330245
     28          7           0        1.876047    0.905682   -0.205161
     29          6           0        2.169428   -1.260615    0.752217
     30          8           0        1.064906   -1.111839    1.243369
     31          1           0        2.490019   -2.826438    1.710988
     32          1           0        6.032116   -1.094308   -0.881474
     33         17           0       -0.579749    2.764172    0.734536
     34          1           0       -4.166717   -0.904374    1.390458
     35          1           0       -3.112458    1.092345    0.262854
     36          8           0       -2.944078    0.096713   -2.218261
     37          1           0       -2.455362    0.086171   -3.044770
     38          1           0        2.393929   -0.805039   -1.251348
     39          1           0        2.341573    1.608198    0.350027
     40          1           0        1.752055    1.315933   -1.116803
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5630751      0.1789154      0.1630661
 Leave Link  202 at Sat Jul 24 10:02:20 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2149.5339598508 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2738
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     183
 GePol: Fraction of low-weight points (<1% of avg)   =       6.68%
 GePol: Cavity surface area                          =    369.087 Ang**2
 GePol: Cavity volume                                =    400.650 Ang**3
 Leave Link  301 at Sat Jul 24 10:02:21 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.90D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   594   594   594   594   594 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sat Jul 24 10:02:24 2021, MaxMem=  4294967296 cpu:        54.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 10:02:25 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999463    0.032072    0.003261   -0.005807 Ang=   3.75 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75790306520    
 Leave Link  401 at Sat Jul 24 10:02:35 2021, MaxMem=  4294967296 cpu:       149.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22489932.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2711.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.17D-15 for   1567    876.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for   2711.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.58D-12 for   2490   2480.
 E= -2905.00546883235    
 DIIS: error= 5.37D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.00546883235     IErMin= 1 ErrMin= 5.37D-03
 ErrMax= 5.37D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-01 BMatP= 2.72D-01
 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.37D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.477 Goal=   None    Shift=    0.000
 Gap=     0.476 Goal=   None    Shift=    0.000
 GapD=    0.476 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.38D-03 MaxDP=6.00D-01              OVMax= 4.98D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.13D-03    CP:  1.05D+00
 E= -2905.10106397644     Delta-E=       -0.095595144086 Rises=F Damp=F
 DIIS: error= 1.04D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10106397644     IErMin= 2 ErrMin= 1.04D-03
 ErrMax= 1.04D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-03 BMatP= 2.72D-01
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02
 Coeff-Com: -0.104D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.102D+00 0.110D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.27D-04 MaxDP=1.45D-01 DE=-9.56D-02 OVMax= 1.03D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.56D-04    CP:  1.05D+00  1.06D+00
 E= -2905.10399379539     Delta-E=       -0.002929818957 Rises=F Damp=F
 DIIS: error= 3.68D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10399379539     IErMin= 3 ErrMin= 3.68D-04
 ErrMax= 3.68D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-03 BMatP= 6.13D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.68D-03
 Coeff-Com: -0.408D-01 0.324D+00 0.717D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.406D-01 0.323D+00 0.718D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.69D-04 MaxDP=3.40D-02 DE=-2.93D-03 OVMax= 3.94D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.35D-04    CP:  1.05D+00  1.07D+00  9.06D-01
 E= -2905.10420698060     Delta-E=       -0.000213185208 Rises=F Damp=F
 DIIS: error= 2.22D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10420698060     IErMin= 4 ErrMin= 2.22D-04
 ErrMax= 2.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-04 BMatP= 1.13D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03
 Coeff-Com: -0.323D-02-0.213D-01 0.336D+00 0.689D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.323D-02-0.212D-01 0.335D+00 0.689D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.35D-05 MaxDP=1.00D-02 DE=-2.13D-04 OVMax= 2.10D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.64D-05    CP:  1.05D+00  1.07D+00  9.60D-01  1.04D+00
 E= -2905.10426922774     Delta-E=       -0.000062247141 Rises=F Damp=F
 DIIS: error= 1.39D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10426922774     IErMin= 5 ErrMin= 1.39D-04
 ErrMax= 1.39D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-05 BMatP= 3.33D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03
 Coeff-Com:  0.225D-02-0.446D-01 0.113D+00 0.377D+00 0.552D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.225D-02-0.446D-01 0.113D+00 0.377D+00 0.553D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.13D-05 MaxDP=4.11D-03 DE=-6.22D-05 OVMax= 9.92D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.21D-05    CP:  1.05D+00  1.07D+00  9.74D-01  1.04D+00  7.89D-01
 E= -2905.10428148042     Delta-E=       -0.000012252674 Rises=F Damp=F
 DIIS: error= 1.25D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10428148042     IErMin= 6 ErrMin= 1.25D-04
 ErrMax= 1.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-06 BMatP= 6.13D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03
 Coeff-Com:  0.131D-02-0.169D-01 0.115D-01 0.836D-01 0.214D+00 0.707D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.131D-02-0.169D-01 0.115D-01 0.835D-01 0.213D+00 0.707D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.73D-06 MaxDP=1.42D-03 DE=-1.23D-05 OVMax= 1.05D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.42D-06    CP:  1.05D+00  1.07D+00  9.84D-01  1.05D+00  8.03D-01
                    CP:  1.24D+00
 E= -2905.10428599217     Delta-E=       -0.000004511755 Rises=F Damp=F
 DIIS: error= 1.10D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10428599217     IErMin= 7 ErrMin= 1.10D-04
 ErrMax= 1.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-06 BMatP= 6.78D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03
 Coeff-Com: -0.161D-03 0.794D-02-0.363D-01-0.999D-01-0.978D-01 0.368D+00
 Coeff-Com:  0.858D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.161D-03 0.793D-02-0.362D-01-0.998D-01-0.977D-01 0.367D+00
 Coeff:      0.859D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.37D-06 MaxDP=8.85D-04 DE=-4.51D-06 OVMax= 1.44D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.72D-06    CP:  1.05D+00  1.07D+00  9.89D-01  1.05D+00  8.36D-01
                    CP:  1.46D+00  1.58D+00
 E= -2905.10429112329     Delta-E=       -0.000005131115 Rises=F Damp=F
 DIIS: error= 9.74D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10429112329     IErMin= 8 ErrMin= 9.74D-05
 ErrMax= 9.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-06 BMatP= 4.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.669D-03 0.979D-02-0.112D-01-0.552D-01-0.111D+00-0.332D+00
 Coeff-Com:  0.191D+00 0.131D+01
 Coeff:     -0.669D-03 0.979D-02-0.112D-01-0.552D-01-0.111D+00-0.332D+00
 Coeff:      0.191D+00 0.131D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.74D-06 MaxDP=1.50D-03 DE=-5.13D-06 OVMax= 2.09D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.53D-06    CP:  1.05D+00  1.07D+00  9.88D-01  1.06D+00  9.00D-01
                    CP:  1.56D+00  2.13D+00  1.54D+00
 E= -2905.10429703368     Delta-E=       -0.000005910396 Rises=F Damp=F
 DIIS: error= 7.38D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10429703368     IErMin= 9 ErrMin= 7.38D-05
 ErrMax= 7.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 2.29D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.920D-04-0.442D-02 0.320D-01 0.822D-01 0.558D-01-0.458D+00
 Coeff-Com: -0.864D+00 0.394D+00 0.176D+01
 Coeff:     -0.920D-04-0.442D-02 0.320D-01 0.822D-01 0.558D-01-0.458D+00
 Coeff:     -0.864D+00 0.394D+00 0.176D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.14D-05 MaxDP=1.53D-03 DE=-5.91D-06 OVMax= 3.68D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.71D-06    CP:  1.05D+00  1.07D+00  9.90D-01  1.06D+00  9.37D-01
                    CP:  1.66D+00  3.00D+00  2.64D+00  2.40D+00
 E= -2905.10430380323     Delta-E=       -0.000006769550 Rises=F Damp=F
 DIIS: error= 3.66D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10430380323     IErMin=10 ErrMin= 3.66D-05
 ErrMax= 3.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 1.38D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.393D-03-0.846D-02 0.214D-01 0.699D-01 0.892D-01 0.156D-01
 Coeff-Com: -0.514D+00-0.646D+00 0.774D+00 0.120D+01
 Coeff:      0.393D-03-0.846D-02 0.214D-01 0.699D-01 0.892D-01 0.156D-01
 Coeff:     -0.514D+00-0.646D+00 0.774D+00 0.120D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.39D-06 MaxDP=9.98D-04 DE=-6.77D-06 OVMax= 2.84D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.97D-06    CP:  1.05D+00  1.07D+00  9.91D-01  1.05D+00  9.40D-01
                    CP:  1.75D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
 E= -2905.10430591000     Delta-E=       -0.000002106768 Rises=F Damp=F
 DIIS: error= 7.89D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10430591000     IErMin=11 ErrMin= 7.89D-06
 ErrMax= 7.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-08 BMatP= 4.59D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-03-0.164D-02 0.709D-03 0.443D-02 0.167D-01 0.701D-01
 Coeff-Com:  0.289D-01-0.266D+00-0.770D-01 0.333D+00 0.891D+00
 Coeff:      0.128D-03-0.164D-02 0.709D-03 0.443D-02 0.167D-01 0.701D-01
 Coeff:      0.289D-01-0.266D+00-0.770D-01 0.333D+00 0.891D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.44D-06 MaxDP=4.07D-04 DE=-2.11D-06 OVMax= 5.43D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.32D-06    CP:  1.05D+00  1.07D+00  9.90D-01  1.05D+00  9.60D-01
                    CP:  1.75D+00  3.00D+00  3.00D+00  3.00D+00  2.08D+00
                    CP:  1.20D+00
 E= -2905.10430600587     Delta-E=       -0.000000095875 Rises=F Damp=F
 DIIS: error= 3.37D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10430600587     IErMin=12 ErrMin= 3.37D-06
 ErrMax= 3.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 5.49D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-04 0.723D-03-0.303D-02-0.896D-02-0.780D-02 0.262D-01
 Coeff-Com:  0.864D-01-0.851D-03-0.146D+00-0.579D-01 0.330D+00 0.782D+00
 Coeff:     -0.158D-04 0.723D-03-0.303D-02-0.896D-02-0.780D-02 0.262D-01
 Coeff:      0.864D-01-0.851D-03-0.146D+00-0.579D-01 0.330D+00 0.782D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.96D-07 MaxDP=1.27D-04 DE=-9.59D-08 OVMax= 9.00D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.40D-07    CP:  1.05D+00  1.07D+00  9.89D-01  1.05D+00  9.60D-01
                    CP:  1.75D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.24D+00  1.13D+00
 E= -2905.10430601519     Delta-E=       -0.000000009316 Rises=F Damp=F
 DIIS: error= 2.84D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10430601519     IErMin=13 ErrMin= 2.84D-06
 ErrMax= 2.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-09 BMatP= 1.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.239D-04 0.508D-03-0.127D-02-0.380D-02-0.565D-02 0.150D-02
 Coeff-Com:  0.237D-01 0.428D-01-0.452D-01-0.733D-01 0.394D-03 0.330D+00
 Coeff-Com:  0.731D+00
 Coeff:     -0.239D-04 0.508D-03-0.127D-02-0.380D-02-0.565D-02 0.150D-02
 Coeff:      0.237D-01 0.428D-01-0.452D-01-0.733D-01 0.394D-03 0.330D+00
 Coeff:      0.731D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.18D-07 MaxDP=7.02D-05 DE=-9.32D-09 OVMax= 2.98D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.74D-07    CP:  1.05D+00  1.07D+00  9.89D-01  1.05D+00  9.58D-01
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  2.17D+00
                    CP:  1.25D+00  1.13D+00  1.17D+00
 E= -2905.10430601898     Delta-E=       -0.000000003790 Rises=F Damp=F
 DIIS: error= 2.63D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10430601898     IErMin=14 ErrMin= 2.63D-06
 ErrMax= 2.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-09 BMatP= 4.32D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.282D-06-0.131D-03 0.681D-03 0.213D-02 0.137D-02-0.817D-02
 Coeff-Com: -0.236D-01 0.938D-02 0.385D-01 0.292D-02-0.104D+00-0.179D+00
 Coeff-Com:  0.135D+00 0.112D+01
 Coeff:      0.282D-06-0.131D-03 0.681D-03 0.213D-02 0.137D-02-0.817D-02
 Coeff:     -0.236D-01 0.938D-02 0.385D-01 0.292D-02-0.104D+00-0.179D+00
 Coeff:      0.135D+00 0.112D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.96D-07 MaxDP=3.28D-05 DE=-3.79D-09 OVMax= 4.13D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.30D-07    CP:  1.05D+00  1.07D+00  9.89D-01  1.05D+00  9.57D-01
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  2.17D+00
                    CP:  1.25D+00  1.15D+00  1.32D+00  1.58D+00
 E= -2905.10430602348     Delta-E=       -0.000000004502 Rises=F Damp=F
 DIIS: error= 2.27D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10430602348     IErMin=15 ErrMin= 2.27D-06
 ErrMax= 2.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 2.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-04-0.432D-03 0.119D-02 0.346D-02 0.496D-02-0.475D-02
 Coeff-Com: -0.222D-01-0.330D-01 0.476D-01 0.561D-01-0.289D-01-0.317D+00
 Coeff-Com: -0.563D+00 0.326D+00 0.153D+01
 Coeff:      0.185D-04-0.432D-03 0.119D-02 0.346D-02 0.496D-02-0.475D-02
 Coeff:     -0.222D-01-0.330D-01 0.476D-01 0.561D-01-0.289D-01-0.317D+00
 Coeff:     -0.563D+00 0.326D+00 0.153D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.59D-07 MaxDP=7.94D-05 DE=-4.50D-09 OVMax= 7.24D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.34D-07    CP:  1.05D+00  1.07D+00  9.89D-01  1.05D+00  9.58D-01
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  2.17D+00
                    CP:  1.25D+00  1.23D+00  1.51D+00  2.20D+00  2.44D+00
 E= -2905.10430602961     Delta-E=       -0.000000006125 Rises=F Damp=F
 DIIS: error= 1.64D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10430602961     IErMin=16 ErrMin= 1.64D-06
 ErrMax= 1.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-10 BMatP= 1.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.273D-05 0.564D-04-0.447D-03-0.153D-02-0.757D-03 0.858D-02
 Coeff-Com:  0.184D-01-0.159D-01-0.287D-01 0.792D-02 0.985D-01 0.109D+00
 Coeff-Com: -0.243D+00-0.114D+01 0.283D+00 0.190D+01
 Coeff:      0.273D-05 0.564D-04-0.447D-03-0.153D-02-0.757D-03 0.858D-02
 Coeff:      0.184D-01-0.159D-01-0.287D-01 0.792D-02 0.985D-01 0.109D+00
 Coeff:     -0.243D+00-0.114D+01 0.283D+00 0.190D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.26D-07 MaxDP=5.35D-05 DE=-6.12D-09 OVMax= 1.15D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.59D-07    CP:  1.05D+00  1.07D+00  9.89D-01  1.05D+00  9.57D-01
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  2.18D+00
                    CP:  1.24D+00  1.27D+00  1.62D+00  3.00D+00  3.00D+00
                    CP:  2.26D+00
 E= -2905.10430603536     Delta-E=       -0.000000005755 Rises=F Damp=F
 DIIS: error= 6.81D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10430603536     IErMin=17 ErrMin= 6.81D-07
 ErrMax= 6.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 8.96D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.493D-05 0.165D-03-0.585D-03-0.170D-02-0.196D-02 0.522D-02
 Coeff-Com:  0.134D-01 0.573D-02-0.267D-01-0.169D-01 0.479D-01 0.158D+00
 Coeff-Com:  0.110D+00-0.560D+00-0.468D+00 0.728D+00 0.101D+01
 Coeff:     -0.493D-05 0.165D-03-0.585D-03-0.170D-02-0.196D-02 0.522D-02
 Coeff:      0.134D-01 0.573D-02-0.267D-01-0.169D-01 0.479D-01 0.158D+00
 Coeff:      0.110D+00-0.560D+00-0.468D+00 0.728D+00 0.101D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.11D-07 MaxDP=3.50D-05 DE=-5.76D-09 OVMax= 5.39D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.91D-08    CP:  1.05D+00  1.07D+00  9.89D-01  1.05D+00  9.57D-01
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  2.18D+00
                    CP:  1.23D+00  1.30D+00  1.67D+00  3.00D+00  3.00D+00
                    CP:  2.98D+00  1.57D+00
 E= -2905.10430603643     Delta-E=       -0.000000001071 Rises=F Damp=F
 DIIS: error= 2.30D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10430603643     IErMin=18 ErrMin= 2.30D-07
 ErrMax= 2.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-11 BMatP= 2.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-05 0.393D-04-0.804D-04-0.142D-03-0.329D-03-0.104D-02
 Coeff-Com: -0.115D-03 0.568D-02-0.313D-03-0.784D-02-0.121D-01 0.233D-01
 Coeff-Com:  0.104D+00 0.156D+00-0.221D+00-0.338D+00 0.276D+00 0.102D+01
 Coeff:     -0.237D-05 0.393D-04-0.804D-04-0.142D-03-0.329D-03-0.104D-02
 Coeff:     -0.115D-03 0.568D-02-0.313D-03-0.784D-02-0.121D-01 0.233D-01
 Coeff:      0.104D+00 0.156D+00-0.221D+00-0.338D+00 0.276D+00 0.102D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.19D-08 MaxDP=1.81D-05 DE=-1.07D-09 OVMax= 1.88D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.85D-08    CP:  1.05D+00  1.07D+00  9.89D-01  1.06D+00  9.58D-01
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  2.18D+00
                    CP:  1.23D+00  1.30D+00  1.67D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.76D+00  1.29D+00
 E= -2905.10430603647     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 8.60D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10430603647     IErMin=19 ErrMin= 8.60D-08
 ErrMax= 8.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 5.97D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-05-0.382D-04 0.133D-03 0.375D-03 0.456D-03-0.120D-02
 Coeff-Com: -0.278D-02-0.159D-02 0.591D-02 0.403D-02-0.105D-01-0.347D-01
 Coeff-Com: -0.235D-01 0.119D+00 0.104D+00-0.155D+00-0.220D+00-0.133D-01
 Coeff-Com:  0.123D+01
 Coeff:      0.116D-05-0.382D-04 0.133D-03 0.375D-03 0.456D-03-0.120D-02
 Coeff:     -0.278D-02-0.159D-02 0.591D-02 0.403D-02-0.105D-01-0.347D-01
 Coeff:     -0.235D-01 0.119D+00 0.104D+00-0.155D+00-0.220D+00-0.133D-01
 Coeff:      0.123D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.21D-08 MaxDP=4.70D-06 DE=-4.09D-11 OVMax= 5.28D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.94D-08    CP:  1.05D+00  1.07D+00  9.89D-01  1.06D+00  9.58D-01
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  2.18D+00
                    CP:  1.23D+00  1.30D+00  1.67D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.80D+00  1.43D+00  1.41D+00
 E= -2905.10430603657     Delta-E=       -0.000000000092 Rises=F Damp=F
 DIIS: error= 5.80D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10430603657     IErMin=20 ErrMin= 5.80D-08
 ErrMax= 5.80D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 1.07D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.437D-06-0.884D-05 0.258D-04 0.462D-04 0.749D-04 0.120D-03
 Coeff-Com: -0.200D-03-0.109D-02 0.510D-03 0.169D-02 0.107D-02-0.787D-02
 Coeff-Com: -0.203D-01-0.205D-01 0.488D-01 0.554D-01-0.690D-01-0.215D+00
 Coeff-Com:  0.107D+00 0.112D+01
 Coeff:      0.437D-06-0.884D-05 0.258D-04 0.462D-04 0.749D-04 0.120D-03
 Coeff:     -0.200D-03-0.109D-02 0.510D-03 0.169D-02 0.107D-02-0.787D-02
 Coeff:     -0.203D-01-0.205D-01 0.488D-01 0.554D-01-0.690D-01-0.215D+00
 Coeff:      0.107D+00 0.112D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.61D-08 MaxDP=3.26D-06 DE=-9.19D-11 OVMax= 1.60D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10430603642     Delta-E=        0.000000000145 Rises=F Damp=F
 DIIS: error= 4.63D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10430603657     IErMin=20 ErrMin= 4.63D-08
 ErrMax= 4.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 2.86D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.485D-05-0.220D-04-0.636D-04-0.753D-04 0.335D-03 0.480D-03
 Coeff-Com:  0.521D-04-0.117D-02-0.392D-03 0.279D-02 0.590D-02-0.443D-03
 Coeff-Com: -0.328D-01-0.120D-01 0.510D-01 0.376D-01-0.491D-01-0.295D+00
 Coeff-Com:  0.275D+00 0.102D+01
 Coeff:      0.485D-05-0.220D-04-0.636D-04-0.753D-04 0.335D-03 0.480D-03
 Coeff:      0.521D-04-0.117D-02-0.392D-03 0.279D-02 0.590D-02-0.443D-03
 Coeff:     -0.328D-01-0.120D-01 0.510D-01 0.376D-01-0.491D-01-0.295D+00
 Coeff:      0.275D+00 0.102D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.19D-08 MaxDP=6.21D-06 DE= 1.45D-10 OVMax= 7.81D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.12D-08    CP:  1.00D+00
 E= -2905.10430603646     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 3.75D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10430603657     IErMin=20 ErrMin= 3.75D-08
 ErrMax= 3.75D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-13 BMatP= 1.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-05 0.680D-05 0.396D-05-0.614D-04-0.666D-04 0.187D-03
 Coeff-Com:  0.727D-04-0.252D-03-0.489D-03 0.121D-02 0.436D-02 0.952D-02
 Coeff-Com: -0.107D-01-0.207D-01 0.138D-01 0.674D-01-0.102D-01-0.351D+00
 Coeff-Com: -0.599D-01 0.136D+01
 Coeff:     -0.192D-05 0.680D-05 0.396D-05-0.614D-04-0.666D-04 0.187D-03
 Coeff:      0.727D-04-0.252D-03-0.489D-03 0.121D-02 0.436D-02 0.952D-02
 Coeff:     -0.107D-01-0.207D-01 0.138D-01 0.674D-01-0.102D-01-0.351D+00
 Coeff:     -0.599D-01 0.136D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.25D-09 MaxDP=2.89D-06 DE=-3.37D-11 OVMax= 7.57D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.33D-09    CP:  1.00D+00  1.36D+00
 E= -2905.10430603644     Delta-E=        0.000000000012 Rises=F Damp=F
 DIIS: error= 2.87D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10430603657     IErMin=20 ErrMin= 2.87D-08
 ErrMax= 2.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-13 BMatP= 4.69D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.252D-05 0.415D-05-0.671D-04 0.443D-04-0.312D-04 0.128D-03
 Coeff-Com:  0.231D-04-0.540D-03-0.113D-02 0.677D-03 0.763D-02 0.289D-02
 Coeff-Com: -0.123D-01-0.129D-01 0.832D-02 0.105D+00-0.478D-01-0.381D+00
 Coeff-Com: -0.260D+00 0.159D+01
 Coeff:     -0.252D-05 0.415D-05-0.671D-04 0.443D-04-0.312D-04 0.128D-03
 Coeff:      0.231D-04-0.540D-03-0.113D-02 0.677D-03 0.763D-02 0.289D-02
 Coeff:     -0.123D-01-0.129D-01 0.832D-02 0.105D+00-0.478D-01-0.381D+00
 Coeff:     -0.260D+00 0.159D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.25D-09 MaxDP=2.70D-06 DE= 1.18D-11 OVMax= 7.90D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.44D-09    CP:  1.00D+00  1.12D+00  2.05D+00
 E= -2905.10430603643     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 1.98D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.10430603657     IErMin=20 ErrMin= 1.98D-08
 ErrMax= 1.98D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-13 BMatP= 2.66D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.279D-05 0.227D-04 0.152D-05-0.747D-04 0.325D-04 0.974D-04
 Coeff-Com: -0.961D-04-0.788D-03-0.110D-02-0.187D-02 0.405D-02 0.611D-02
 Coeff-Com: -0.769D-02-0.300D-01 0.214D-01 0.181D+00-0.286D-01-0.862D+00
 Coeff-Com:  0.234D+00 0.149D+01
 Coeff:      0.279D-05 0.227D-04 0.152D-05-0.747D-04 0.325D-04 0.974D-04
 Coeff:     -0.961D-04-0.788D-03-0.110D-02-0.187D-02 0.405D-02 0.611D-02
 Coeff:     -0.769D-02-0.300D-01 0.214D-01 0.181D+00-0.286D-01-0.862D+00
 Coeff:      0.234D+00 0.149D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.27D-09 MaxDP=1.49D-06 DE= 1.55D-11 OVMax= 8.54D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.80D-09    CP:  1.00D+00  9.64D-01  2.88D+00  1.52D+00
 E= -2905.10430603649     Delta-E=       -0.000000000064 Rises=F Damp=F
 DIIS: error= 1.09D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2905.10430603657     IErMin=20 ErrMin= 1.09D-08
 ErrMax= 1.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-14 BMatP= 1.46D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.637D-04 0.109D-04-0.111D-03-0.915D-04 0.156D-03 0.569D-03
 Coeff-Com:  0.709D-04-0.268D-02-0.723D-02 0.364D-02 0.128D-01 0.619D-03
 Coeff-Com: -0.239D-01-0.416D-01 0.106D+00 0.186D+00-0.140D+00-0.749D+00
 Coeff-Com:  0.306D+00 0.135D+01
 Coeff:      0.637D-04 0.109D-04-0.111D-03-0.915D-04 0.156D-03 0.569D-03
 Coeff:      0.709D-04-0.268D-02-0.723D-02 0.364D-02 0.128D-01 0.619D-03
 Coeff:     -0.239D-01-0.416D-01 0.106D+00 0.186D+00-0.140D+00-0.749D+00
 Coeff:      0.306D+00 0.135D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.82D-09 MaxDP=3.85D-07 DE=-6.37D-11 OVMax= 6.84D-07

 Error on total polarization charges =  0.01700
 SCF Done:  E(UBHandHLYP) =  -2905.10430604     A.U. after   25 cycles
            NFock= 25  Conv=0.28D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900708724188D+03 PE=-1.117339858480D+04 EE= 3.218051594729D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Sat Jul 24 10:16:43 2021, MaxMem=  4294967296 cpu:     12640.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.89392772D+02


 **** Warning!!: The largest beta MO coefficient is  0.91435516D+02

 Leave Link  801 at Sat Jul 24 10:16:43 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sat Jul 24 10:16:48 2021, MaxMem=  4294967296 cpu:        76.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 10:16:49 2021, MaxMem=  4294967296 cpu:         2.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 10:32:47 2021, MaxMem=  4294967296 cpu:     14063.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.59D+02 2.52D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.52D+01 5.31D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.55D-01 1.60D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.42D-03 6.03D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.54D-05 6.73D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.43D-07 4.48D-05.
    106 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.37D-09 4.14D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.04D-11 4.68D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.78D-13 4.26D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.84D-15 4.36D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.09D-16 1.42D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.66D-14
 Solved reduced A of dimension   870 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.06 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 12:00:36 2021, MaxMem=  4294967296 cpu:     81564.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Sat Jul 24 12:01:06 2021, MaxMem=  4294967296 cpu:       443.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 12:01:06 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 12:10:59 2021, MaxMem=  4294967296 cpu:      9420.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.20152575D+00-3.13300282D+00 5.27730383D-02
 Polarizability= 2.41479987D+02-6.87328621D+00 2.13527414D+02
                -6.74477731D+00-3.71116139D+00 1.96171978D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000262826    0.000039540   -0.000789279
      2        6           0.000142878   -0.000217168   -0.000255528
      3        6           0.000053256    0.000083825    0.000064413
      4        1          -0.000028302   -0.000029708   -0.000092170
      5        1           0.000031510   -0.000043269   -0.000024157
      6        1           0.000002807   -0.000047720   -0.000102885
      7        6          -0.000194738    0.000058387   -0.000001598
      8        1          -0.000544805    0.000081797    0.000013490
      9        1          -0.000001276   -0.000156064   -0.000010222
     10        1           0.000038237   -0.000174816    0.000060981
     11        6          -0.001708218   -0.000531771    0.000894580
     12        8           0.001142719   -0.000178878    0.000342348
     13        7           0.000680754   -0.000752961   -0.000789817
     14        1          -0.000349918    0.001070136    0.000186048
     15        1           0.000389268   -0.000117884    0.000565196
     16       29          -0.000510851   -0.000647628   -0.004836750
     17        1          -0.000431270    0.000035247   -0.000007321
     18        1           0.000020341   -0.000229587   -0.000185150
     19        1           0.000169941   -0.000692265    0.000636855
     20        6           0.000427239    0.000326520   -0.000320178
     21        6          -0.000473700    0.000040954    0.000167773
     22        1          -0.000117782    0.000066524   -0.000247946
     23        6          -0.000178389   -0.000238160    0.000134233
     24        1           0.000002311   -0.000234042    0.000067233
     25        8           0.000581308   -0.000108798   -0.000787619
     26        6           0.000569972    0.000097513    0.000218709
     27        1          -0.000033774    0.000055787    0.000132681
     28        7          -0.000254013    0.001206830   -0.000332323
     29        6          -0.001635279   -0.000174655    0.000374423
     30        8           0.000198617    0.001721389    0.001378970
     31        1           0.000191704    0.000055865    0.000477763
     32        1          -0.000014138    0.000087727   -0.000047336
     33       17           0.000303694    0.000754493    0.002455897
     34        1           0.000327505   -0.000281819    0.000249170
     35        1          -0.000288889    0.000156742   -0.000261178
     36        8           0.000445476   -0.000146142    0.000254134
     37        1          -0.000068280    0.000133009   -0.000206698
     38        1           0.000032319   -0.000048533    0.000411275
     39        1           0.001339296   -0.001560349   -0.000514955
     40        1          -0.000520356    0.000539934    0.000726939
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004836750 RMS     0.000710523
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 12:10:59 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.005426894 RMS     0.000954532
 Search for a local minimum.
 Step number   9 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .95453D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  1  0 -1  1  1 -1  0
     Eigenvalues ---   -0.00082   0.00090   0.00189   0.00202   0.00236
     Eigenvalues ---    0.00307   0.00325   0.00333   0.00371   0.00655
     Eigenvalues ---    0.00704   0.01229   0.01943   0.01950   0.02113
     Eigenvalues ---    0.02189   0.03444   0.03491   0.03645   0.03897
     Eigenvalues ---    0.03998   0.04027   0.04213   0.04344   0.04388
     Eigenvalues ---    0.04571   0.04634   0.04690   0.04728   0.04767
     Eigenvalues ---    0.04808   0.04861   0.04886   0.04906   0.04971
     Eigenvalues ---    0.04986   0.05058   0.05152   0.05303   0.05874
     Eigenvalues ---    0.05884   0.06221   0.06440   0.06918   0.07907
     Eigenvalues ---    0.08539   0.09342   0.09496   0.10733   0.11928
     Eigenvalues ---    0.12643   0.12686   0.12946   0.13145   0.13468
     Eigenvalues ---    0.13679   0.14317   0.14746   0.14889   0.15228
     Eigenvalues ---    0.15607   0.15955   0.16154   0.16202   0.17193
     Eigenvalues ---    0.18331   0.18989   0.19293   0.19563   0.19895
     Eigenvalues ---    0.20569   0.21527   0.24967   0.25483   0.25740
     Eigenvalues ---    0.27136   0.28245   0.29493   0.30544   0.31300
     Eigenvalues ---    0.31390   0.32100   0.34224   0.34358   0.34737
     Eigenvalues ---    0.34815   0.34841   0.35003   0.35010   0.35151
     Eigenvalues ---    0.35266   0.35459   0.35521   0.35606   0.35781
     Eigenvalues ---    0.36126   0.36224   0.36289   0.36373   0.38013
     Eigenvalues ---    0.39092   0.42583   0.46487   0.46973   0.47106
     Eigenvalues ---    0.47409   0.47857   0.51617   0.54997   0.55126
     Eigenvalues ---    0.59764   0.85082   0.89330   1.31923
 Eigenvalue     1 is  -8.21D-04 should be greater than     0.000000 Eigenvector:
                          D51       D48       D52       D54       D49
   1                    0.34855   0.33547   0.30995   0.30257   0.29687
                          D53       D50       D55       D56       D57
   1                    0.29329   0.28021   0.26397   0.24730   0.20525
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.36684195D-03 EMin=-8.21471369D-04
 Quintic linear search produced a step of -0.65713.
 Iteration  1 RMS(Cart)=  0.20252459 RMS(Int)=  0.01337146
 Iteration  2 RMS(Cart)=  0.03408766 RMS(Int)=  0.00046388
 Iteration  3 RMS(Cart)=  0.00049283 RMS(Int)=  0.00041211
 Iteration  4 RMS(Cart)=  0.00000036 RMS(Int)=  0.00041211
 ITry= 1 IFail=0 DXMaxC= 7.43D-01 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91725   0.00047  -0.00056  -0.00052  -0.00108   2.91617
    R2        2.86561  -0.00122  -0.00010  -0.00154  -0.00164   2.86397
    R3        2.78653  -0.00056  -0.00165  -0.00106  -0.00272   2.78382
    R4        2.05186  -0.00010   0.00032   0.00194   0.00226   2.05413
    R5        2.88154  -0.00009   0.00010   0.00025   0.00034   2.88188
    R6        2.88453  -0.00017  -0.00066  -0.00032  -0.00098   2.88355
    R7        2.05504   0.00032   0.00045   0.00058   0.00103   2.05607
    R8        2.05273  -0.00009  -0.00005  -0.00021  -0.00026   2.05247
    R9        2.05116   0.00001   0.00002  -0.00012  -0.00010   2.05106
   R10        2.04692   0.00000   0.00008   0.00011   0.00019   2.04710
   R11        2.05497  -0.00050  -0.00042  -0.00083  -0.00125   2.05372
   R12        2.05314  -0.00013  -0.00022  -0.00017  -0.00039   2.05274
   R13        2.04972   0.00004   0.00012   0.00011   0.00022   2.04994
   R14        2.27819   0.00106   0.00081   0.00455   0.00536   2.28355
   R15        2.47344  -0.00027  -0.00064  -0.00442  -0.00507   2.46838
   R16        1.90679  -0.00044  -0.00039  -0.00151  -0.00190   1.90489
   R17        1.91051  -0.00034  -0.00032  -0.00147  -0.00180   1.90871
   R18        3.82871   0.00015  -0.00602   0.00108  -0.00490   3.82381
   R19        3.82215   0.00019   0.00451   0.00098   0.00544   3.82759
   R20        4.28814   0.00237   0.01552   0.00606   0.02158   4.30972
   R21        2.05741  -0.00018  -0.00007  -0.00043  -0.00050   2.05691
   R22        2.04895  -0.00020   0.00000  -0.00046  -0.00046   2.04849
   R23        2.05779  -0.00093  -0.00202  -0.00082  -0.00284   2.05496
   R24        2.88861  -0.00026  -0.00081  -0.00080  -0.00161   2.88700
   R25        2.04954  -0.00002  -0.00008  -0.00013  -0.00021   2.04933
   R26        2.88727  -0.00005   0.00004   0.00030   0.00034   2.88762
   R27        2.91721  -0.00069   0.00309   0.00020   0.00329   2.92050
   R28        2.05455   0.00023   0.00021   0.00045   0.00066   2.05521
   R29        2.04134   0.00017   0.00001   0.00011   0.00013   2.04147
   R30        2.05026  -0.00001  -0.00004   0.00018   0.00014   2.05040
   R31        2.44653   0.00067   0.00089   0.00128   0.00217   2.44870
   R32        1.81755  -0.00024  -0.00034  -0.00038  -0.00072   1.81683
   R33        2.78849  -0.00248   0.00116  -0.00516  -0.00400   2.78449
   R34        2.86508  -0.00150  -0.00093  -0.00248  -0.00340   2.86167
   R35        2.05979  -0.00036  -0.00042  -0.00242  -0.00285   2.05694
   R36        1.90710   0.00045  -0.00093   0.00111   0.00018   1.90728
   R37        1.90363   0.00059   0.00099   0.00034   0.00133   1.90496
   R38        2.30154  -0.00034  -0.00073  -0.00219  -0.00292   2.29862
   R39        1.81460   0.00016   0.00007   0.00052   0.00059   1.81519
    A1        2.00409   0.00164   0.00929   0.00746   0.01675   2.02085
    A2        1.96442  -0.00081   0.00020   0.00039   0.00057   1.96500
    A3        1.90641  -0.00042  -0.00468  -0.00342  -0.00808   1.89833
    A4        1.87486  -0.00070  -0.00350  -0.00233  -0.00586   1.86899
    A5        1.84152  -0.00042  -0.00239  -0.00422  -0.00659   1.83492
    A6        1.86369   0.00070   0.00040   0.00155   0.00193   1.86562
    A7        1.97093  -0.00018  -0.00106  -0.00010  -0.00116   1.96977
    A8        1.96323   0.00108   0.00506   0.00304   0.00810   1.97132
    A9        1.81983  -0.00047  -0.00329  -0.00336  -0.00666   1.81317
   A10        1.95107  -0.00069  -0.00118  -0.00187  -0.00305   1.94802
   A11        1.86445   0.00038   0.00044   0.00152   0.00196   1.86640
   A12        1.88454  -0.00013  -0.00034   0.00066   0.00033   1.88487
   A13        1.93921   0.00009   0.00061   0.00105   0.00166   1.94087
   A14        1.90937  -0.00010  -0.00004  -0.00074  -0.00078   1.90859
   A15        1.95380  -0.00006  -0.00061  -0.00042  -0.00103   1.95276
   A16        1.88232   0.00000  -0.00002   0.00032   0.00030   1.88262
   A17        1.89045   0.00004   0.00013   0.00018   0.00031   1.89075
   A18        1.88659   0.00003  -0.00006  -0.00039  -0.00045   1.88613
   A19        1.96711   0.00007   0.00047   0.00094   0.00141   1.96852
   A20        1.94151   0.00017   0.00059   0.00122   0.00181   1.94332
   A21        1.91767  -0.00014  -0.00131  -0.00161  -0.00292   1.91475
   A22        1.88624  -0.00003   0.00079   0.00076   0.00154   1.88778
   A23        1.87069  -0.00011  -0.00139  -0.00169  -0.00309   1.86760
   A24        1.87706   0.00003   0.00083   0.00028   0.00111   1.87817
   A25        2.14895  -0.00086  -0.00183  -0.00437  -0.00621   2.14275
   A26        1.98911   0.00061   0.00171   0.00473   0.00643   1.99553
   A27        2.14470   0.00024   0.00004  -0.00050  -0.00047   2.14423
   A28        1.90903  -0.00126   0.00054   0.00184   0.00105   1.91007
   A29        1.91793  -0.00090   0.00066  -0.00122  -0.00013   1.91780
   A30        1.96599   0.00233   0.00464  -0.01068  -0.00665   1.95934
   A31        1.84910   0.00092   0.00103   0.00414   0.00589   1.85499
   A32        1.94603  -0.00055  -0.00779   0.01112   0.00376   1.94979
   A33        1.87174  -0.00062   0.00077  -0.00454  -0.00330   1.86844
   A34        1.66565   0.00182  -0.00487   0.00325  -0.00165   1.66400
   A35        1.69398  -0.00176  -0.01650  -0.00517  -0.02167   1.67231
   A36        1.89217   0.00006  -0.00111   0.00055  -0.00055   1.89163
   A37        1.98175  -0.00040   0.00086  -0.00546  -0.00460   1.97715
   A38        1.86986   0.00002  -0.00174   0.00006  -0.00170   1.86816
   A39        1.93618   0.00009   0.00171   0.00357   0.00529   1.94146
   A40        1.87682   0.00001   0.00126   0.00066   0.00191   1.87873
   A41        1.90316   0.00024  -0.00106   0.00079  -0.00028   1.90287
   A42        1.89478  -0.00041  -0.00232  -0.00340  -0.00570   1.88908
   A43        1.90297   0.00021  -0.00065  -0.00006  -0.00072   1.90225
   A44        1.88830  -0.00013  -0.00373  -0.00400  -0.00773   1.88057
   A45        1.89585   0.00035   0.00080   0.00493   0.00572   1.90157
   A46        1.92556   0.00069   0.00774   0.00433   0.01208   1.93764
   A47        1.95540  -0.00072  -0.00199  -0.00197  -0.00402   1.95138
   A48        1.92412   0.00015   0.00052   0.00136   0.00188   1.92600
   A49        1.97318  -0.00023  -0.00053  -0.00172  -0.00225   1.97093
   A50        1.90599   0.00007   0.00018   0.00050   0.00068   1.90667
   A51        1.89238   0.00002  -0.00005  -0.00009  -0.00014   1.89224
   A52        1.87975  -0.00005  -0.00015   0.00040   0.00025   1.87999
   A53        1.88581   0.00004   0.00003  -0.00039  -0.00036   1.88545
   A54        1.92880  -0.00022  -0.00045  -0.00118  -0.00163   1.92716
   A55        2.00071   0.00300   0.00123   0.00230   0.00343   2.00414
   A56        2.04211   0.00100  -0.01307  -0.01419  -0.02724   2.01488
   A57        1.88478  -0.00066   0.00464   0.00507   0.00978   1.89456
   A58        1.84682  -0.00433   0.00437  -0.00015   0.00413   1.85095
   A59        1.86207  -0.00002   0.00192  -0.00121   0.00066   1.86273
   A60        1.81074   0.00082   0.00200   0.00983   0.01189   1.82264
   A61        1.97775  -0.00543   0.01129  -0.01614  -0.00555   1.97220
   A62        1.87363   0.00146  -0.02428   0.01748  -0.00604   1.86759
   A63        1.90036   0.00183   0.01177  -0.00169   0.01097   1.91133
   A64        1.94764   0.00158   0.00051  -0.00590  -0.00738   1.94026
   A65        1.91371   0.00177  -0.00044   0.00467   0.00431   1.91803
   A66        1.84537  -0.00091   0.00016   0.00304   0.00447   1.84984
   A67        2.03905   0.00100  -0.00358  -0.00096  -0.00456   2.03449
   A68        2.12632   0.00192  -0.00053   0.00094   0.00039   2.12671
   A69        2.11670  -0.00290   0.00422   0.00044   0.00464   2.12134
   A70        1.91637   0.00027   0.00088   0.00282   0.00371   1.92008
   A71        3.35963   0.00006  -0.02137  -0.00192  -0.02332   3.33631
   A72        3.28341  -0.00537  -0.06875   0.00905  -0.06000   3.22341
    D1       -1.38482  -0.00005   0.00702   0.01553   0.02256  -1.36225
    D2        0.84358  -0.00024   0.00882   0.01546   0.02430   0.86788
    D3        2.88104  -0.00014   0.00894   0.01576   0.02471   2.90575
    D4        2.74601   0.00026   0.00413   0.01241   0.01653   2.76255
    D5       -1.30877   0.00007   0.00593   0.01235   0.01827  -1.29050
    D6        0.72869   0.00017   0.00605   0.01265   0.01868   0.74737
    D7        0.67916   0.00017   0.00659   0.01250   0.01909   0.69824
    D8        2.90756  -0.00001   0.00838   0.01244   0.02082   2.92838
    D9       -1.33817   0.00009   0.00851   0.01274   0.02123  -1.31693
   D10       -2.30982   0.00007  -0.02910  -0.03225  -0.06136  -2.37117
   D11        0.86236   0.00019  -0.02641  -0.02700  -0.05342   0.80894
   D12       -0.11034  -0.00038  -0.02489  -0.02821  -0.05310  -0.16345
   D13        3.06183  -0.00025  -0.02219  -0.02296  -0.04516   3.01667
   D14        1.87320  -0.00009  -0.02706  -0.02944  -0.05648   1.81672
   D15       -1.23781   0.00004  -0.02436  -0.02419  -0.04854  -1.28635
   D16       -1.29737   0.00057   0.01024   0.00185   0.01167  -1.28569
   D17        0.72564   0.00045   0.01216   0.00721   0.01931   0.74495
   D18        2.81135   0.00057   0.01664  -0.00633   0.01077   2.82211
   D19        2.76298  -0.00044   0.00072  -0.00631  -0.00599   2.75699
   D20       -1.49720  -0.00056   0.00265  -0.00095   0.00164  -1.49555
   D21        0.58851  -0.00044   0.00713  -0.01449  -0.00690   0.58161
   D22        0.79440   0.00003   0.00486  -0.00113   0.00333   0.79772
   D23        2.81740  -0.00009   0.00678   0.00423   0.01096   2.82836
   D24       -1.38007   0.00003   0.01126  -0.00930   0.00242  -1.37766
   D25       -0.92302   0.00038   0.00575   0.01216   0.01792  -0.90511
   D26       -2.99934   0.00038   0.00543   0.01159   0.01702  -2.98233
   D27        1.19308   0.00045   0.00592   0.01284   0.01876   1.21184
   D28        3.12540  -0.00036   0.00071   0.00966   0.01038   3.13577
   D29        1.04908  -0.00036   0.00039   0.00909   0.00948   1.05855
   D30       -1.04168  -0.00028   0.00088   0.01034   0.01122  -1.03046
   D31        1.06746  -0.00006   0.00151   0.00897   0.01047   1.07793
   D32       -1.00886  -0.00005   0.00118   0.00839   0.00957  -0.99929
   D33       -3.09963   0.00002   0.00167   0.00965   0.01132  -3.08831
   D34        0.91626   0.00007   0.00291   0.01435   0.01727   0.93353
   D35       -1.20545  -0.00006   0.00112   0.01181   0.01293  -1.19252
   D36        3.00120  -0.00012   0.00056   0.01173   0.01229   3.01349
   D37       -3.12806   0.00014   0.00470   0.01518   0.01988  -3.10817
   D38        1.03342   0.00000   0.00291   0.01264   0.01554   1.04896
   D39       -1.04312  -0.00005   0.00235   0.01256   0.01491  -1.02821
   D40       -1.08218   0.00013   0.00436   0.01637   0.02073  -1.06145
   D41        3.07930   0.00000   0.00256   0.01383   0.01639   3.09569
   D42        1.00276  -0.00006   0.00201   0.01375   0.01575   1.01851
   D43        3.10210   0.00004  -0.00186  -0.00231  -0.00419   3.09791
   D44       -0.00900   0.00019   0.00087   0.00300   0.00387  -0.00512
   D45        1.17883   0.00025   0.00866   0.13915   0.14692   1.32575
   D46       -0.97520   0.00059   0.01043   0.13626   0.14768  -0.82753
   D47       -2.99206   0.00014   0.01289   0.12803   0.14054  -2.85152
   D48       -1.98374  -0.00108  -0.09363   0.30537   0.21371  -1.77003
   D49        2.12632   0.00162  -0.07400   0.32608   0.25151   2.37783
   D50        0.07815   0.00025  -0.06253   0.30386   0.24301   0.32115
   D51        2.07032  -0.00146  -0.08751   0.31520   0.22758   2.29790
   D52       -0.10281   0.00124  -0.06788   0.33591   0.26539   0.16258
   D53       -2.15098  -0.00013  -0.05641   0.31369   0.25688  -1.89410
   D54        0.05557  -0.00060  -0.07398   0.29421   0.22136   0.27693
   D55       -2.11756   0.00211  -0.05435   0.31493   0.25917  -1.85840
   D56        2.11745   0.00074  -0.04288   0.29271   0.25066   2.36811
   D57        3.04178  -0.00034  -0.08729   0.17719   0.08923   3.13102
   D58        0.88324   0.00018  -0.07768   0.18271   0.10649   0.98973
   D59       -1.10682  -0.00042  -0.07100   0.17102   0.09898  -1.00784
   D60       -0.95622   0.00008   0.00964  -0.00107   0.00857  -0.94765
   D61       -3.02331  -0.00014   0.01128  -0.00185   0.00945  -3.01387
   D62        1.11022   0.00008   0.00819  -0.00546   0.00271   1.11293
   D63       -3.09225   0.00022   0.00916  -0.00052   0.00864  -3.08361
   D64        1.12384   0.00000   0.01080  -0.00131   0.00952   1.13336
   D65       -1.02581   0.00023   0.00771  -0.00492   0.00278  -1.02303
   D66        1.12712   0.00001   0.00725  -0.00395   0.00329   1.13042
   D67       -0.93997  -0.00021   0.00888  -0.00473   0.00417  -0.93580
   D68       -3.08962   0.00001   0.00580  -0.00834  -0.00256  -3.09218
   D69       -3.10391  -0.00021  -0.00183  -0.01588  -0.01771  -3.12162
   D70        1.05802  -0.00018  -0.00177  -0.01556  -0.01733   1.04068
   D71       -1.04195  -0.00014  -0.00159  -0.01429  -0.01588  -1.05784
   D72       -1.04199  -0.00038  -0.00453  -0.01718  -0.02170  -1.06369
   D73        3.11994  -0.00035  -0.00447  -0.01686  -0.02132   3.09861
   D74        1.01997  -0.00030  -0.00429  -0.01559  -0.01987   1.00009
   D75        1.08961   0.00026   0.00449  -0.00960  -0.00512   1.08449
   D76       -1.03165   0.00029   0.00455  -0.00928  -0.00474  -1.03639
   D77       -3.13162   0.00034   0.00473  -0.00801  -0.00329  -3.13491
   D78        1.32876  -0.00124   0.02224   0.01386   0.03611   1.36487
   D79       -0.84875   0.00131   0.02661   0.02486   0.05143  -0.79732
   D80       -2.88177   0.00013   0.02874   0.01732   0.04606  -2.83571
   D81       -0.74164  -0.00107   0.02286   0.01790   0.04077  -0.70087
   D82       -2.91916   0.00148   0.02723   0.02890   0.05610  -2.86306
   D83        1.33101   0.00030   0.02936   0.02135   0.05073   1.38174
   D84       -2.85619  -0.00150   0.01778   0.00993   0.02774  -2.82845
   D85        1.24948   0.00104   0.02215   0.02093   0.04306   1.29254
   D86       -0.78354  -0.00014   0.02428   0.01338   0.03769  -0.74585
   D87       -3.06730  -0.00058  -0.01052  -0.00930  -0.01982  -3.08712
   D88        0.02413  -0.00018  -0.00798   0.00021  -0.00777   0.01636
   D89       -2.71229   0.00099   0.11155  -0.04081   0.07111  -2.64118
   D90       -0.59483   0.00014   0.08829  -0.03404   0.05391  -0.54092
   D91        1.44376   0.00108   0.08852  -0.03092   0.05765   1.50141
   D92       -0.43516   0.00095   0.09868  -0.05818   0.04083  -0.39433
   D93        1.68229   0.00010   0.07542  -0.05141   0.02363   1.70592
   D94       -2.56230   0.00104   0.07566  -0.04830   0.02736  -2.53493
   D95        1.48552   0.00003   0.10361  -0.04771   0.05623   1.54175
   D96       -2.68022  -0.00082   0.08035  -0.04095   0.03903  -2.64118
   D97       -0.64162   0.00012   0.08058  -0.03783   0.04277  -0.59885
   D98       -0.59016   0.00033  -0.05671  -0.01978  -0.07643  -0.66659
   D99        2.60129  -0.00021  -0.05910  -0.02926  -0.08830   2.51299
   D100      -2.84323  -0.00070  -0.05212  -0.01174  -0.06388  -2.90711
   D101       0.34822  -0.00124  -0.05452  -0.02121  -0.07575   0.27247
   D102       1.48306   0.00064  -0.05675  -0.01432  -0.07111   1.41195
   D103      -1.60867   0.00010  -0.05915  -0.02380  -0.08298  -1.69166
         Item               Value     Threshold  Converged?
 Maximum Force            0.005427     0.000450     NO 
 RMS     Force            0.000955     0.000300     NO 
 Maximum Displacement     0.742977     0.001800     NO 
 RMS     Displacement     0.229969     0.001200     NO 
 Predicted change in Energy=-1.214823D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 12:10:59 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.848915   -0.271410    0.448273
      2          6           0       -4.050822   -0.960577   -0.231320
      3          6           0       -5.328230   -0.130702   -0.158963
      4          1           0       -5.538337    0.178877    0.860678
      5          1           0       -6.165582   -0.728478   -0.504711
      6          1           0       -5.269555    0.755692   -0.778929
      7          6           0       -3.751071   -1.407537   -1.659179
      8          1           0       -2.861926   -2.028651   -1.727936
      9          1           0       -3.621257   -0.555998   -2.320995
     10          1           0       -4.579215   -1.995797   -2.039812
     11          6           0       -2.182972    0.831061   -0.350449
     12          8           0       -0.982908    0.937591   -0.443926
     13          7           0       -1.793834   -1.224537    0.833591
     14          1           0       -2.096344   -1.753212    1.636774
     15          1           0       -1.648615   -1.894550    0.091842
     16         29           0       -0.018829   -0.310920    1.163907
     17          1           0        4.383358   -0.617846    0.470816
     18          1           0        4.166568    1.417472    1.865328
     19          1           0        4.178581    2.425470    0.421421
     20          6           0        4.516262    1.480881    0.841231
     21          6           0        4.072684    0.301360   -0.022453
     22          1           0        4.484156    1.316234   -1.886437
     23          6           0        4.763905    0.394191   -1.382072
     24          1           0        4.527295   -0.435679   -2.031980
     25          8           0        2.631939   -1.657912   -1.584410
     26          6           0        2.533987    0.264278   -0.162042
     27          1           0        5.599872    1.505507    0.876432
     28          7           0        1.792991    0.589583    1.069325
     29          6           0        1.957618   -1.042780   -0.664633
     30          8           0        0.895513   -1.469833   -0.253370
     31          1           0        2.164549   -2.447493   -1.871544
     32          1           0        5.838967    0.410658   -1.236319
     33         17           0       -0.593663    0.539705    3.200367
     34          1           0       -4.216629   -1.850852    0.371768
     35          1           0       -3.191190    0.207339    1.362172
     36          8           0       -3.014135    1.681505   -0.890909
     37          1           0       -2.527143    2.372284   -1.347345
     38          1           0        2.236335    0.997258   -0.909670
     39          1           0        2.307133    0.305234    1.889978
     40          1           0        1.677170    1.588002    1.146352
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543172   0.000000
     3  C    2.556470   1.525024   0.000000
     4  H    2.757866   2.168759   1.086119   0.000000
     5  H    3.481001   2.144953   1.085373   1.755283   0.000000
     6  H    2.901803   2.175032   1.083280   1.758770   1.755228
     7  C    2.558520   1.525911   2.523566   3.472853   2.761120
     8  H    2.797133   2.189547   3.485189   4.328658   3.755114
     9  H    2.889005   2.171394   2.787296   3.786593   3.130852
    10  H    3.486835   2.149773   2.752670   3.749929   2.545426
    11  C    1.515546   2.590950   3.294587   3.626381   4.279853
    12  O    2.395765   3.613910   4.483780   4.798914   5.444226
    13  N    1.473132   2.509523   3.830613   3.998951   4.598838
    14  H    2.043192   2.817451   4.037610   4.022761   4.711129
    15  H    2.049963   2.597564   4.088231   4.474388   4.703041
    16  Cu   2.919432   4.315748   5.474688   5.549488   6.382885
    17  H    7.240602   8.470293   9.744172   9.961265  10.594529
    18  H    7.353732   8.807755   9.830859   9.835071  10.815522
    19  H    7.527256   8.922694   9.861558   9.982916  10.853885
    20  C    7.580948   8.972514  10.025548  10.138567  10.990661
    21  C    6.961191   8.223592   9.411828   9.652287  10.301225
    22  H    7.857825   8.987165  10.067806  10.454213  10.931923
    23  C    7.858004   8.992166  10.179524  10.545733  11.021971
    24  H    7.783773   8.780773  10.036562  10.491048  10.805365
    25  O    6.007824   6.853935   8.229736   8.723856   8.912125
    26  C    5.443812   6.698118   7.872133   8.137300   8.762733
    27  H    8.644233  10.022204  11.098317  11.216946  12.055047
    28  N    4.761755   6.184240   7.262183   7.345786   8.219110
    29  C    4.993630   6.024606   7.360107   7.746506   8.130852
    30  O    3.993653   4.972531   6.366880   6.734521   7.104354
    31  H    5.937315   6.597885   8.027589   8.584714   8.614774
    32  H    8.875944  10.034851  11.232100  11.571265  12.080650
    33  Cl   3.649396   5.096987   5.843858   5.482165   6.810446
    34  H    2.090725   1.088024   2.115714   2.470980   2.413784
    35  H    1.086997   2.154580   2.644819   2.400292   3.634283
    36  O    2.373727   2.913825   3.029006   3.420167   3.986075
    37  H    3.211993   3.830806   3.939960   4.330553   4.854173
    38  H    5.414176   6.619790   7.684953   8.015572   8.586872
    39  H    5.384782   6.820981   7.917511   7.913711   8.865101
    40  H    4.942689   6.418966   7.330309   7.357362   8.342713
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785712   0.000000
     8  H    3.801297   1.086779   0.000000
     9  H    2.610629   1.086264   1.759832   0.000000
    10  H    3.104366   1.084784   1.745689   1.752076   0.000000
    11  C    3.117092   3.030351   3.245982   2.806359   4.072721
    12  O    4.303563   3.826119   3.738713   3.565822   4.907652
    13  N    4.313022   3.174612   2.889435   3.706458   4.075492
    14  H    4.711633   3.704175   3.461684   4.407110   4.443060
    15  H    4.570912   2.779132   2.191278   3.391876   3.625275
    16  Cu   5.699333   4.806455   4.404151   5.018176   5.822349
    17  H    9.829914   8.445675   7.701884   8.477730   9.409024
    18  H    9.821938   9.115472   8.613189   9.059255  10.168051
    19  H    9.669347   9.049874   8.603933   8.789054  10.114557
    20  C    9.945503   9.107348   8.564758   8.964807  10.154576
    21  C    9.383821   8.173759   7.511753   8.075586   9.176167
    22  H    9.832377   8.676954   8.073307   8.330175   9.650792
    23  C   10.058070   8.707917   8.008937   8.490899   9.666363
    24  H    9.948254   8.343550   7.565089   8.154563   9.239186
    25  O    8.301077   6.388356   5.508229   6.392122   7.233416
    26  C    7.843296   6.673704   6.068395   6.574264   7.696207
    27  H   11.020294  10.117078   9.532839   9.975097  11.152463
    28  N    7.302273   6.493831   6.028936   6.490047   7.546916
    29  C    7.448462   5.806143   5.032947   5.839892   6.747559
    30  O    6.575502   4.854989   4.074919   5.050879   5.782790
    31  H    8.168237   6.010088   5.045939   6.103712   6.760969
    32  H   11.123287   9.770029   9.049721   9.571143  10.722647
    33  Cl   6.143729   6.113604   6.002469   6.391583   7.054989
    34  H    3.037569   2.130262   2.505113   3.046652   2.442989
    35  H    3.033909   3.471289   3.828424   3.785943   4.284148
    36  O    2.440612   3.267337   3.806446   2.723998   4.158366
    37  H    3.233773   3.985259   4.430029   3.274129   4.875515
    38  H    7.510914   6.495678   5.984809   6.222204   7.529099
    39  H    8.045631   7.227167   6.727220   7.322556   8.255895
    40  H    7.256475   6.805149   6.476503   6.685249   7.882742
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.208405   0.000000
    13  N    2.403927   2.639024   0.000000
    14  H    3.261139   3.579032   1.008024   0.000000
    15  H    2.812493   2.958249   1.010048   1.614699   0.000000
    16  Cu   2.877657   2.252411   2.023474   2.572912   2.512649
    17  H    6.774253   5.661532   6.217507   6.680948   6.177240
    18  H    6.750571   5.663924   6.600840   7.023499   6.923228
    19  H    6.603581   5.440917   7.011575   7.636305   7.261364
    20  C    6.835357   5.673417   6.865614   7.403972   7.068297
    21  C    6.286605   5.112870   6.121863   6.710530   6.129302
    22  H    6.858954   5.666832   7.298440   8.070780   7.199555
    23  C    7.036633   5.848184   7.108684   7.796653   6.966431
    24  H    7.032771   5.896619   6.985017   7.685586   6.691844
    25  O    5.558868   4.593958   5.061819   5.722043   4.603146
    26  C    4.754624   3.591846   4.683790   5.361527   4.713719
    27  H    7.907767   6.737868   7.881742   8.392205   8.044658
    28  N    4.228753   3.180668   4.026403   4.575764   4.355576
    29  C    4.555709   3.552080   4.043650   4.715485   3.781888
    30  O    3.844556   3.059488   2.911055   3.550234   2.602334
    31  H    5.653635   4.837703   4.947946   5.562871   4.324448
    32  H    8.081647   6.887926   8.075769   8.712415   7.946186
    33  Cl   3.901165   3.686556   3.186627   3.156001   4.086740
    34  H    3.442385   4.347151   2.544698   2.470907   2.583596
    35  H    2.082931   2.944787   2.069365   2.262267   2.900209
    36  O    1.306209   2.208865   3.592786   4.362201   3.952039
    37  H    1.867518   2.293289   4.269818   5.109821   4.587913
    38  H    4.457648   3.253306   4.921138   5.729011   4.945545
    39  H    5.045499   4.083057   4.502676   4.867435   4.870348
    40  H    4.208809   3.166707   4.478400   5.063954   4.929604
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.466971   0.000000
    18  H    4.582235   2.476727   0.000000
    19  H    5.065310   3.050597   1.760986   0.000000
    20  C    4.886893   2.135304   1.084012   1.087436   0.000000
    21  C    4.303814   1.088472   2.195048   2.172574   1.527737
    22  H    5.677068   3.050814   3.766543   2.578756   2.732820
    23  C    5.463857   2.145281   3.456808   2.778720   2.487026
    24  H    5.558462   2.513542   4.330508   3.785095   3.453789
    25  O    4.048976   2.893642   4.869678   4.805150   4.391631
    26  C    2.933575   2.144488   2.847000   2.777745   2.533001
    27  H    5.912009   2.480535   1.743567   1.753121   1.084461
    28  N    2.025474   2.919949   2.636833   3.079172   2.874482
    29  C    2.790254   2.711832   4.163292   4.259219   3.896556
    30  O    2.046405   3.662703   4.850279   5.138799   4.797362
    31  H    4.306512   3.709094   5.736745   5.749764   5.321825
    32  H    6.371463   2.467981   3.664807   3.092644   2.685356
    33  Cl   2.280607   5.793195   5.021215   5.835492   5.706371
    34  H    4.540969   8.688493   9.120891   9.421728   9.358645
    35  H    3.220524   7.671325   7.473566   7.753621   7.829311
    36  O    4.142931   7.865381   7.696041   7.349208   7.729646
    37  H    4.449450   7.746071   7.485900   6.935279   7.429268
    38  H    3.331188   3.020598   3.406316   2.753890   2.915066
    39  H    2.513350   2.678956   2.166836   3.186593   2.713349
    40  H    2.546100   3.556060   2.596750   2.735678   2.857450
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.161877   0.000000
    23  C    1.528060   1.087569   0.000000
    24  H    2.188172   1.758478   1.080300   0.000000
    25  O    2.890364   3.516742   2.966032   2.299249   0.000000
    26  C    1.545461   2.807722   2.545169   2.821326   2.393228
    27  H    2.142491   2.985647   2.652302   3.657524   4.987143
    28  N    2.544023   4.062871   3.856664   4.259774   3.577343
    29  C    2.587008   3.666217   3.233396   2.973457   1.295795
    30  O    3.644840   4.827777   4.439933   4.174058   2.195954
    31  H    3.823129   4.421136   3.882191   3.107363   0.961425
    32  H    2.145967   1.754490   1.085022   1.752098   3.832125
    33  Cl   5.676105   7.229302   7.051486   7.386003   6.174797
    34  H    8.573222   9.530665   9.421580   9.178068   7.125079
    35  H    7.395261   8.407975   8.417204   8.456284   6.787513
    36  O    7.272002   7.572903   7.899134   7.915659   6.596271
    37  H    7.042853   7.110849   7.554697   7.623548   6.550939
    38  H    2.154902   2.471541   2.641110   2.925984   2.767978
    39  H    2.602802   4.474691   4.092671   4.567256   4.003850
    40  H    2.959736   4.141356   4.164858   4.724435   4.347942
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.466804   0.000000
    28  N    1.473487   3.920264   0.000000
    29  C    1.514332   4.704749   2.387116   0.000000
    30  O    2.387484   5.679797   2.606949   1.216379   0.000000
    31  H    3.226854   5.914307   4.243890   1.863511   2.277006
    32  H    3.478274   2.391564   4.660251   4.183800   5.379607
    33  Cl   4.600419   6.685306   3.199991   4.894029   4.264292
    34  H    7.094332  10.386699   6.523637   6.312562   5.164298
    35  H    5.924873   8.899660   5.007388   5.672827   4.703618
    36  O    5.772472   8.795202   5.305023   5.673734   5.061890
    37  H    5.609248   8.470234   5.261357   5.678190   5.260534
    38  H    1.088486   3.842116   2.068616   2.073519   2.883586
    39  H    2.064928   3.648295   1.009291   2.909526   3.120493
    40  H    2.048969   3.932843   1.008061   3.206140   3.452616
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.698286   0.000000
    33  Cl   6.500413   7.815342   0.000000
    34  H    6.790277  10.431462   5.180890   0.000000
    35  H    6.796248   9.398789   3.199465   2.503712   0.000000
    36  O    6.695449   8.950518   4.888857   3.939275   2.698312
    37  H    6.746630   8.593725   5.270519   4.862570   3.531208
    38  H    3.577243   3.664663   5.011052   7.169000   5.936604
    39  H    4.663356   4.717913   3.191663   7.036558   5.524466
    40  H    5.062653   4.937997   3.236447   6.867501   5.064952
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960558   0.000000
    38  H    5.294901   4.977247   0.000000
    39  H    6.159817   6.174398   2.884777   0.000000
    40  H    5.115419   4.950744   2.211079   1.611002   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.73D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.761946    0.134149    0.071796
      2          6           0       -4.003743   -0.715462    0.414551
      3          6           0       -5.225242   -0.342351   -0.418771
      4          1           0       -5.417977    0.725711   -0.376951
      5          1           0       -6.098341   -0.853891   -0.026265
      6          1           0       -5.107754   -0.626962   -1.457371
      7          6           0       -3.729194   -2.215778    0.368945
      8          1           0       -2.881711   -2.507494    0.983569
      9          1           0       -3.542838   -2.552910   -0.646724
     10          1           0       -4.592389   -2.757098    0.741268
     11          6           0       -2.024007   -0.257133   -1.192808
     12          8           0       -0.819301   -0.331915   -1.250552
     13          7           0       -1.771602    0.154196    1.162179
     14          1           0       -2.109912    0.736830    1.911976
     15          1           0       -1.667659   -0.773082    1.548893
     16         29           0        0.057591    0.740181    0.525687
     17          1           0        4.432888   -0.099611    0.850280
     18          1           0        4.343553    1.904992   -0.601534
     19          1           0        4.424742    0.887181   -2.036295
     20          6           0        4.699627    0.956236   -0.986445
     21          6           0        4.183534   -0.246883   -0.198961
     22          1           0        4.665033   -1.665215   -1.757873
     23          6           0        4.883310   -1.507875   -0.704115
     24          1           0        4.595649   -2.395538   -0.159731
     25          8           0        2.624177   -2.351729    1.022609
     26          6           0        2.646063   -0.361445   -0.306236
     27          1           0        5.782464    0.977041   -0.930877
     28          7           0        1.923932    0.921258   -0.240164
     29          6           0        1.988173   -1.265432    0.715130
     30          8           0        0.899553   -1.002698    1.189950
     31          1           0        2.107740   -2.880045    1.637843
     32          1           0        5.956765   -1.385654   -0.603963
     33         17           0       -0.467258    2.954886    0.381532
     34          1           0       -4.228339   -0.446002    1.444475
     35          1           0       -3.075364    1.162459   -0.089173
     36          8           0       -2.797055   -0.462146   -2.225546
     37          1           0       -2.265228   -0.667223   -2.998705
     38          1           0        2.398459   -0.811271   -1.266002
     39          1           0        2.416263    1.587410    0.336481
     40          1           0        1.872446    1.333639   -1.158575
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5535179      0.1857749      0.1634141
 Leave Link  202 at Sat Jul 24 12:11:00 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2157.5530585131 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2712
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.35D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     180
 GePol: Fraction of low-weight points (<1% of avg)   =       6.64%
 GePol: Cavity surface area                          =    368.749 Ang**2
 GePol: Cavity volume                                =    400.167 Ang**3
 Leave Link  301 at Sat Jul 24 12:11:00 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.68D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   594   595   595   595   595 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sat Jul 24 12:11:02 2021, MaxMem=  4294967296 cpu:        27.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 12:11:02 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.995670    0.092312    0.009788    0.004810 Ang=  10.67 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997987    0.061997    0.007599    0.010964 Ang=   7.27 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.43D-01
 Max alpha theta=  7.487 degrees.
 Max  beta theta=  7.495 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 Leave Link  401 at Sat Jul 24 12:11:05 2021, MaxMem=  4294967296 cpu:        36.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22064832.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.44D-15 for   2698.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.48D-15 for   1973    886.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.44D-15 for   2698.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.02D-11 for   2010   1931.
 E= -2904.93087556632    
 DIIS: error= 7.25D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.93087556632     IErMin= 1 ErrMin= 7.25D-03
 ErrMax= 7.25D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-01 BMatP= 4.84D-01
 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.25D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   299.978 Goal=   None    Shift=    0.000
 Gap=   323.008 Goal=   None    Shift=    0.000
 GapD=  299.978 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.95D-03 MaxDP=6.44D-01              OVMax= 5.75D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.94D-03    CP:  1.01D+00
 E= -2905.09885525177     Delta-E=       -0.167979685451 Rises=F Damp=F
 DIIS: error= 1.56D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09885525177     IErMin= 2 ErrMin= 1.56D-03
 ErrMax= 1.56D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-02 BMatP= 4.84D-01
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02
 Coeff-Com: -0.997D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.982D-01 0.110D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=7.23D-04 MaxDP=1.14D-01 DE=-1.68D-01 OVMax= 1.50D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.12D-04    CP:  9.93D-01  1.05D+00
 E= -2905.10405009792     Delta-E=       -0.005194846154 Rises=F Damp=F
 DIIS: error= 7.29D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10405009792     IErMin= 3 ErrMin= 7.29D-04
 ErrMax= 7.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-03 BMatP= 1.22D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.29D-03
 Coeff-Com: -0.523D-01 0.435D+00 0.617D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.519D-01 0.432D+00 0.620D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.62D-04 MaxDP=6.97D-02 DE=-5.19D-03 OVMax= 8.45D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.22D-04    CP:  9.98D-01  1.05D+00  8.87D-01
 E= -2905.10478904044     Delta-E=       -0.000738942516 Rises=F Damp=F
 DIIS: error= 3.49D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10478904044     IErMin= 4 ErrMin= 3.49D-04
 ErrMax= 3.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-04 BMatP= 4.28D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.49D-03
 Coeff-Com: -0.560D-02-0.455D-02 0.289D+00 0.722D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.558D-02-0.453D-02 0.288D+00 0.723D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=9.92D-05 MaxDP=2.00D-02 DE=-7.39D-04 OVMax= 2.77D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.04D-05    CP:  9.99D-01  1.05D+00  9.63D-01  8.53D-01
 E= -2905.10493853625     Delta-E=       -0.000149495809 Rises=F Damp=F
 DIIS: error= 1.93D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10493853625     IErMin= 5 ErrMin= 1.93D-04
 ErrMax= 1.93D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 8.13D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03
 Coeff-Com:  0.219D-02-0.458D-01 0.932D-01 0.373D+00 0.578D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.219D-02-0.457D-01 0.930D-01 0.372D+00 0.578D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.99D-05 MaxDP=5.82D-03 DE=-1.49D-04 OVMax= 1.50D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.35D-05    CP:  9.99D-01  1.05D+00  9.70D-01  8.86D-01  8.59D-01
 E= -2905.10496498126     Delta-E=       -0.000026445014 Rises=F Damp=F
 DIIS: error= 1.81D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10496498126     IErMin= 6 ErrMin= 1.81D-04
 ErrMax= 1.81D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-05 BMatP= 1.27D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03
 Coeff-Com:  0.140D-02-0.179D-01 0.607D-02 0.685D-01 0.252D+00 0.690D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.140D-02-0.178D-01 0.605D-02 0.684D-01 0.251D+00 0.691D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.93D-05 MaxDP=4.96D-03 DE=-2.64D-05 OVMax= 1.55D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.11D-05    CP:  9.98D-01  1.05D+00  9.78D-01  9.08D-01  7.94D-01
                    CP:  1.07D+00
 E= -2905.10497533106     Delta-E=       -0.000010349796 Rises=F Damp=F
 DIIS: error= 1.63D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10497533106     IErMin= 7 ErrMin= 1.63D-04
 ErrMax= 1.63D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-06 BMatP= 1.81D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03
 Coeff-Com:  0.530D-04 0.550D-02-0.279D-01-0.894D-01-0.689D-01 0.379D+00
 Coeff-Com:  0.801D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.529D-04 0.549D-02-0.278D-01-0.892D-01-0.688D-01 0.379D+00
 Coeff:      0.802D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=9.15D-06 MaxDP=1.24D-03 DE=-1.03D-05 OVMax= 1.96D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.68D-06    CP:  9.98D-01  1.05D+00  9.77D-01  9.22D-01  8.24D-01
                    CP:  1.24D+00  1.37D+00
 E= -2905.10498581663     Delta-E=       -0.000010485574 Rises=F Damp=F
 DIIS: error= 1.44D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10498581663     IErMin= 8 ErrMin= 1.44D-04
 ErrMax= 1.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-06 BMatP= 9.27D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03
 Coeff-Com: -0.620D-03 0.103D-01-0.121D-01-0.579D-01-0.141D+00-0.180D+00
 Coeff-Com:  0.190D+00 0.119D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.619D-03 0.103D-01-0.120D-01-0.578D-01-0.140D+00-0.180D+00
 Coeff:      0.190D+00 0.119D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.01D-05 MaxDP=1.26D-03 DE=-1.05D-05 OVMax= 2.73D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.82D-06    CP:  9.98D-01  1.05D+00  9.73D-01  9.28D-01  8.40D-01
                    CP:  1.44D+00  1.65D+00  1.97D+00
 E= -2905.10499744264     Delta-E=       -0.000011626006 Rises=F Damp=F
 DIIS: error= 1.15D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10499744264     IErMin= 9 ErrMin= 1.15D-04
 ErrMax= 1.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-06 BMatP= 4.97D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03
 Coeff-Com: -0.243D-03-0.251D-02 0.242D-01 0.722D-01 0.365D-01-0.445D+00
 Coeff-Com: -0.705D+00 0.228D+00 0.179D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.242D-03-0.251D-02 0.241D-01 0.721D-01 0.365D-01-0.444D+00
 Coeff:     -0.704D+00 0.228D+00 0.179D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.55D-05 MaxDP=2.01D-03 DE=-1.16D-05 OVMax= 4.91D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.68D-06    CP:  9.98D-01  1.05D+00  9.69D-01  9.30D-01  8.33D-01
                    CP:  1.60D+00  2.14D+00  3.00D+00  2.64D+00
 E= -2905.10501212609     Delta-E=       -0.000014683452 Rises=F Damp=F
 DIIS: error= 6.49D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10501212609     IErMin=10 ErrMin= 6.49D-05
 ErrMax= 6.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 3.19D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.461D-03-0.959D-02 0.165D-01 0.664D-01 0.128D+00-0.221D-01
 Coeff-Com: -0.314D+00-0.872D+00 0.539D+00 0.147D+01
 Coeff:      0.461D-03-0.959D-02 0.165D-01 0.664D-01 0.128D+00-0.221D-01
 Coeff:     -0.314D+00-0.872D+00 0.539D+00 0.147D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.59D-05 MaxDP=2.60D-03 DE=-1.47D-05 OVMax= 4.65D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.64D-06    CP:  9.98D-01  1.05D+00  9.67D-01  9.36D-01  8.13D-01
                    CP:  1.65D+00  2.65D+00  3.00D+00  3.00D+00  2.32D+00
 E= -2905.10501847615     Delta-E=       -0.000006350059 Rises=F Damp=F
 DIIS: error= 1.56D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10501847615     IErMin=11 ErrMin= 1.56D-05
 ErrMax= 1.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 1.21D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-03-0.233D-02 0.181D-03 0.606D-02 0.258D-01 0.827D-01
 Coeff-Com:  0.295D-01-0.261D+00-0.216D+00 0.431D+00 0.903D+00
 Coeff:      0.177D-03-0.233D-02 0.181D-03 0.606D-02 0.258D-01 0.827D-01
 Coeff:      0.295D-01-0.261D+00-0.216D+00 0.431D+00 0.903D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.06D-06 MaxDP=6.22D-04 DE=-6.35D-06 OVMax= 9.83D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.77D-06    CP:  9.98D-01  1.05D+00  9.66D-01  9.41D-01  8.13D-01
                    CP:  1.66D+00  2.67D+00  3.00D+00  3.00D+00  2.69D+00
                    CP:  1.22D+00
 E= -2905.10501886949     Delta-E=       -0.000000393342 Rises=F Damp=F
 DIIS: error= 8.21D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10501886949     IErMin=12 ErrMin= 8.21D-06
 ErrMax= 8.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-08 BMatP= 1.87D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.386D-05 0.686D-03-0.256D-02-0.855D-02-0.111D-01 0.317D-01
 Coeff-Com:  0.672D-01 0.525D-01-0.181D+00-0.920D-01 0.384D+00 0.759D+00
 Coeff:     -0.386D-05 0.686D-03-0.256D-02-0.855D-02-0.111D-01 0.317D-01
 Coeff:      0.672D-01 0.525D-01-0.181D+00-0.920D-01 0.384D+00 0.759D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.09D-06 MaxDP=1.71D-04 DE=-3.93D-07 OVMax= 2.11D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.72D-07    CP:  9.98D-01  1.05D+00  9.66D-01  9.41D-01  8.11D-01
                    CP:  1.66D+00  2.69D+00  3.00D+00  3.00D+00  2.77D+00
                    CP:  1.27D+00  1.09D+00
 E= -2905.10501892514     Delta-E=       -0.000000055647 Rises=F Damp=F
 DIIS: error= 8.02D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10501892514     IErMin=13 ErrMin= 8.02D-06
 ErrMax= 8.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 5.80D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.397D-04 0.759D-03-0.986D-03-0.476D-02-0.835D-02-0.919D-02
 Coeff-Com:  0.263D-01 0.673D-01-0.225D-01-0.125D+00-0.264D-01 0.295D+00
 Coeff-Com:  0.808D+00
 Coeff:     -0.397D-04 0.759D-03-0.986D-03-0.476D-02-0.835D-02-0.919D-02
 Coeff:      0.263D-01 0.673D-01-0.225D-01-0.125D+00-0.264D-01 0.295D+00
 Coeff:      0.808D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.93D-07 MaxDP=1.62D-04 DE=-5.56D-08 OVMax= 1.11D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.50D-07    CP:  9.98D-01  1.05D+00  9.66D-01  9.41D-01  8.09D-01
                    CP:  1.66D+00  2.72D+00  3.00D+00  3.00D+00  2.79D+00
                    CP:  1.28D+00  1.09D+00  1.29D+00
 E= -2905.10501895474     Delta-E=       -0.000000029598 Rises=F Damp=F
 DIIS: error= 7.39D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10501895474     IErMin=14 ErrMin= 7.39D-06
 ErrMax= 7.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 2.55D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.308D-05-0.340D-03 0.121D-02 0.406D-02 0.556D-02-0.167D-01
 Coeff-Com: -0.304D-01-0.226D-01 0.840D-01 0.379D-01-0.168D+00-0.341D+00
 Coeff-Com:  0.110D-01 0.144D+01
 Coeff:      0.308D-05-0.340D-03 0.121D-02 0.406D-02 0.556D-02-0.167D-01
 Coeff:     -0.304D-01-0.226D-01 0.840D-01 0.379D-01-0.168D+00-0.341D+00
 Coeff:      0.110D-01 0.144D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.78D-07 MaxDP=9.32D-05 DE=-2.96D-08 OVMax= 1.56D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.54D-07    CP:  9.98D-01  1.05D+00  9.66D-01  9.41D-01  8.08D-01
                    CP:  1.65D+00  2.74D+00  3.00D+00  3.00D+00  2.79D+00
                    CP:  1.29D+00  1.17D+00  1.56D+00  1.58D+00
 E= -2905.10501899398     Delta-E=       -0.000000039247 Rises=F Damp=F
 DIIS: error= 5.98D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10501899398     IErMin=15 ErrMin= 5.98D-06
 ErrMax= 5.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 1.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.404D-04-0.858D-03 0.128D-02 0.610D-02 0.910D-02 0.837D-02
 Coeff-Com: -0.399D-01-0.702D-01 0.427D-01 0.142D+00-0.373D-01-0.430D+00
 Coeff-Com: -0.847D+00 0.533D+00 0.168D+01
 Coeff:      0.404D-04-0.858D-03 0.128D-02 0.610D-02 0.910D-02 0.837D-02
 Coeff:     -0.399D-01-0.702D-01 0.427D-01 0.142D+00-0.373D-01-0.430D+00
 Coeff:     -0.847D+00 0.533D+00 0.168D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=7.70D-07 MaxDP=7.38D-05 DE=-3.92D-08 OVMax= 2.64D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.89D-07    CP:  9.98D-01  1.05D+00  9.66D-01  9.41D-01  8.08D-01
                    CP:  1.66D+00  2.74D+00  3.00D+00  3.00D+00  2.80D+00
                    CP:  1.30D+00  1.21D+00  1.96D+00  2.61D+00  2.43D+00
 E= -2905.10501904209     Delta-E=       -0.000000048108 Rises=F Damp=F
 DIIS: error= 3.39D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10501904209     IErMin=16 ErrMin= 3.39D-06
 ErrMax= 3.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-09 BMatP= 1.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.556D-05 0.476D-04-0.559D-03-0.133D-02-0.181D-02 0.151D-01
 Coeff-Com:  0.107D-01-0.306D-02-0.491D-01 0.176D-01 0.923D-01 0.106D+00
 Coeff-Com: -0.249D+00-0.830D+00 0.437D+00 0.146D+01
 Coeff:      0.556D-05 0.476D-04-0.559D-03-0.133D-02-0.181D-02 0.151D-01
 Coeff:      0.107D-01-0.306D-02-0.491D-01 0.176D-01 0.923D-01 0.106D+00
 Coeff:     -0.249D+00-0.830D+00 0.437D+00 0.146D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=7.15D-07 MaxDP=6.85D-05 DE=-4.81D-08 OVMax= 2.41D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.87D-07    CP:  9.98D-01  1.05D+00  9.66D-01  9.40D-01  8.08D-01
                    CP:  1.66D+00  2.74D+00  3.00D+00  3.00D+00  2.81D+00
                    CP:  1.30D+00  1.20D+00  2.33D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00
 E= -2905.10501906344     Delta-E=       -0.000000021349 Rises=F Damp=F
 DIIS: error= 8.98D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10501906344     IErMin=17 ErrMin= 8.98D-07
 ErrMax= 8.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-10 BMatP= 3.74D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.701D-05 0.219D-03-0.531D-03-0.195D-02-0.265D-02 0.358D-02
 Coeff-Com:  0.137D-01 0.136D-01-0.272D-01-0.256D-01 0.397D-01 0.145D+00
 Coeff-Com:  0.137D+00-0.454D+00-0.302D+00 0.588D+00 0.873D+00
 Coeff:     -0.701D-05 0.219D-03-0.531D-03-0.195D-02-0.265D-02 0.358D-02
 Coeff:      0.137D-01 0.136D-01-0.272D-01-0.256D-01 0.397D-01 0.145D+00
 Coeff:      0.137D+00-0.454D+00-0.302D+00 0.588D+00 0.873D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.51D-07 MaxDP=2.82D-05 DE=-2.13D-08 OVMax= 7.42D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.04D-07    CP:  9.98D-01  1.05D+00  9.66D-01  9.40D-01  8.09D-01
                    CP:  1.66D+00  2.74D+00  3.00D+00  3.00D+00  2.81D+00
                    CP:  1.30D+00  1.21D+00  2.40D+00  3.00D+00  3.00D+00
                    CP:  2.12D+00  1.51D+00
 E= -2905.10501906539     Delta-E=       -0.000000001949 Rises=F Damp=F
 DIIS: error= 3.29D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10501906539     IErMin=18 ErrMin= 3.29D-07
 ErrMax= 3.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 8.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.222D-05 0.319D-04-0.162D-04-0.975D-04-0.267D-03-0.148D-02
 Coeff-Com: -0.558D-03 0.337D-02 0.456D-02-0.806D-02-0.112D-01 0.740D-02
 Coeff-Com:  0.903D-01 0.820D-01-0.160D+00-0.188D+00 0.140D+00 0.104D+01
 Coeff:     -0.222D-05 0.319D-04-0.162D-04-0.975D-04-0.267D-03-0.148D-02
 Coeff:     -0.558D-03 0.337D-02 0.456D-02-0.806D-02-0.112D-01 0.740D-02
 Coeff:      0.903D-01 0.820D-01-0.160D+00-0.188D+00 0.140D+00 0.104D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.32D-07 MaxDP=2.43D-05 DE=-1.95D-09 OVMax= 1.51D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.19D-08    CP:  9.98D-01  1.05D+00  9.66D-01  9.40D-01  8.09D-01
                    CP:  1.66D+00  2.74D+00  3.00D+00  3.00D+00  2.81D+00
                    CP:  1.30D+00  1.21D+00  2.39D+00  3.00D+00  3.00D+00
                    CP:  2.27D+00  1.62D+00  1.24D+00
 E= -2905.10501906562     Delta-E=       -0.000000000228 Rises=F Damp=F
 DIIS: error= 2.00D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10501906562     IErMin=19 ErrMin= 2.00D-07
 ErrMax= 2.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-11 BMatP= 1.49D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.701D-06-0.248D-04 0.610D-04 0.242D-03 0.239D-03-0.226D-03
 Coeff-Com: -0.219D-02-0.101D-02 0.332D-02 0.288D-02-0.613D-02-0.173D-01
 Coeff-Com: -0.114D-01 0.648D-01 0.259D-01-0.843D-01-0.115D+00 0.200D-01
 Coeff-Com:  0.112D+01
 Coeff:      0.701D-06-0.248D-04 0.610D-04 0.242D-03 0.239D-03-0.226D-03
 Coeff:     -0.219D-02-0.101D-02 0.332D-02 0.288D-02-0.613D-02-0.173D-01
 Coeff:     -0.114D-01 0.648D-01 0.259D-01-0.843D-01-0.115D+00 0.200D-01
 Coeff:      0.112D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.70D-08 MaxDP=5.09D-06 DE=-2.28D-10 OVMax= 4.40D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.80D-08    CP:  9.98D-01  1.05D+00  9.66D-01  9.41D-01  8.09D-01
                    CP:  1.66D+00  2.74D+00  3.00D+00  3.00D+00  2.81D+00
                    CP:  1.30D+00  1.21D+00  2.39D+00  3.00D+00  3.00D+00
                    CP:  2.27D+00  1.67D+00  1.34D+00  1.25D+00
 E= -2905.10501906559     Delta-E=        0.000000000026 Rises=F Damp=F
 DIIS: error= 1.54D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10501906562     IErMin=20 ErrMin= 1.54D-07
 ErrMax= 1.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-12 BMatP= 2.59D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.414D-06-0.762D-05 0.101D-04 0.439D-04 0.707D-04 0.224D-03
 Coeff-Com: -0.148D-03-0.644D-03-0.398D-03 0.170D-02 0.762D-03-0.314D-02
 Coeff-Com: -0.168D-01-0.597D-02 0.282D-01 0.240D-01-0.318D-01-0.180D+00
 Coeff-Com:  0.172D+00 0.101D+01
 Coeff:      0.414D-06-0.762D-05 0.101D-04 0.439D-04 0.707D-04 0.224D-03
 Coeff:     -0.148D-03-0.644D-03-0.398D-03 0.170D-02 0.762D-03-0.314D-02
 Coeff:     -0.168D-01-0.597D-02 0.282D-01 0.240D-01-0.318D-01-0.180D+00
 Coeff:      0.172D+00 0.101D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.66D-08 MaxDP=2.31D-06 DE= 2.64D-11 OVMax= 2.83D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10501906551     Delta-E=        0.000000000087 Rises=F Damp=F
 DIIS: error= 1.30D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10501906562     IErMin=20 ErrMin= 1.30D-07
 ErrMax= 1.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-12 BMatP= 8.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.588D-05-0.195D-04-0.738D-04-0.518D-04 0.109D-03 0.783D-03
 Coeff-Com:  0.110D-03-0.122D-02-0.633D-03 0.250D-02 0.563D-02 0.934D-03
 Coeff-Com: -0.244D-01-0.417D-02 0.335D-01 0.377D-01-0.282D-01-0.381D+00
 Coeff-Com:  0.721D-01 0.129D+01
 Coeff:      0.588D-05-0.195D-04-0.738D-04-0.518D-04 0.109D-03 0.783D-03
 Coeff:      0.110D-03-0.122D-02-0.633D-03 0.250D-02 0.563D-02 0.934D-03
 Coeff:     -0.244D-01-0.417D-02 0.335D-01 0.377D-01-0.282D-01-0.381D+00
 Coeff:      0.721D-01 0.129D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.86D-08 MaxDP=2.76D-06 DE= 8.73D-11 OVMax= 3.31D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.80D-08    CP:  1.00D+00
 E= -2905.10501906554     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 1.06D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10501906562     IErMin=20 ErrMin= 1.06D-07
 ErrMax= 1.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-12 BMatP= 5.90D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.181D-05 0.168D-05 0.286D-05-0.167D-03-0.572D-04 0.120D-03
 Coeff-Com:  0.600D-03-0.890D-03-0.359D-03 0.137D-02 0.117D-01 0.977D-02
 Coeff-Com: -0.192D-01-0.303D-01 0.179D-01 0.180D+00-0.103D+00-0.110D+01
 Coeff-Com: -0.324D+00 0.236D+01
 Coeff:     -0.181D-05 0.168D-05 0.286D-05-0.167D-03-0.572D-04 0.120D-03
 Coeff:      0.600D-03-0.890D-03-0.359D-03 0.137D-02 0.117D-01 0.977D-02
 Coeff:     -0.192D-01-0.303D-01 0.179D-01 0.180D+00-0.103D+00-0.110D+01
 Coeff:     -0.324D+00 0.236D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.12D-08 MaxDP=4.15D-06 DE=-3.46D-11 OVMax= 7.18D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.69D-08    CP:  1.00D+00  2.28D+00
 E= -2905.10501906564     Delta-E=       -0.000000000103 Rises=F Damp=F
 DIIS: error= 5.42D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10501906564     IErMin=20 ErrMin= 5.42D-08
 ErrMax= 5.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 3.85D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.674D-05-0.229D-04 0.149D-05-0.197D-03 0.174D-03 0.253D-03
 Coeff-Com: -0.162D-03-0.671D-03-0.938D-03 0.196D-02 0.105D-01-0.238D-02
 Coeff-Com: -0.197D-01-0.128D-01 0.488D-01 0.171D+00-0.250D+00-0.782D+00
 Coeff-Com:  0.491D+00 0.135D+01
 Coeff:      0.674D-05-0.229D-04 0.149D-05-0.197D-03 0.174D-03 0.253D-03
 Coeff:     -0.162D-03-0.671D-03-0.938D-03 0.196D-02 0.105D-01-0.238D-02
 Coeff:     -0.197D-01-0.128D-01 0.488D-01 0.171D+00-0.250D+00-0.782D+00
 Coeff:      0.491D+00 0.135D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.70D-08 MaxDP=2.12D-06 DE=-1.03D-10 OVMax= 4.98D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.87D-09    CP:  1.00D+00  2.66D+00  1.73D+00
 E= -2905.10501906547     Delta-E=        0.000000000176 Rises=F Damp=F
 DIIS: error= 1.84D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10501906564     IErMin=20 ErrMin= 1.84D-08
 ErrMax= 1.84D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-13 BMatP= 1.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-04 0.640D-04-0.293D-04 0.237D-05-0.128D-03 0.229D-03
 Coeff-Com: -0.528D-04-0.635D-03-0.297D-02 0.357D-03 0.521D-02 0.269D-02
 Coeff-Com: -0.103D-01-0.399D-01 0.927D-01 0.252D+00-0.200D+00-0.526D+00
 Coeff-Com:  0.521D+00 0.906D+00
 Coeff:     -0.102D-04 0.640D-04-0.293D-04 0.237D-05-0.128D-03 0.229D-03
 Coeff:     -0.528D-04-0.635D-03-0.297D-02 0.357D-03 0.521D-02 0.269D-02
 Coeff:     -0.103D-01-0.399D-01 0.927D-01 0.252D+00-0.200D+00-0.526D+00
 Coeff:      0.521D+00 0.906D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.97D-09 MaxDP=8.85D-07 DE= 1.76D-10 OVMax= 1.57D-06

 Error on total polarization charges =  0.01720
 SCF Done:  E(UBHandHLYP) =  -2905.10501907     A.U. after   24 cycles
            NFock= 24  Conv=0.60D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.900748534239D+03 PE=-1.118942711431D+04 EE= 3.226020502492D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Sat Jul 24 12:22:36 2021, MaxMem=  4294967296 cpu:     11011.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.11420911D+03


 **** Warning!!: The largest beta MO coefficient is  0.10886001D+03

 Leave Link  801 at Sat Jul 24 12:22:36 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sat Jul 24 12:22:40 2021, MaxMem=  4294967296 cpu:        63.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 12:22:40 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 12:37:04 2021, MaxMem=  4294967296 cpu:     13696.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 2.64D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.44D+01 5.17D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.26D-01 1.63D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.36D-03 7.14D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.40D-05 6.27D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.46D-07 5.34D-05.
    107 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.83D-09 4.16D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.66D-11 4.23D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.76D-13 4.51D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.21D-14 4.86D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 8.69D-16 1.65D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 1.86D-15 2.21D-09.
      2 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 1.11D-15 1.67D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   877 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.93 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 14:04:23 2021, MaxMem=  4294967296 cpu:     83495.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Sat Jul 24 14:04:42 2021, MaxMem=  4294967296 cpu:       289.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 14:04:42 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 14:14:35 2021, MaxMem=  4294967296 cpu:      9475.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.69105704D-01-3.18589741D+00 3.52566705D-01
 Polarizability= 2.40712896D+02-5.90320113D+00 2.15965996D+02
                -6.06474926D+00-2.70453171D+00 1.94122682D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000118679   -0.000103084   -0.000644357
      2        6          -0.000053021    0.000113404    0.000123898
      3        6           0.000043726   -0.000005903   -0.000039743
      4        1          -0.000049079   -0.000029667   -0.000001385
      5        1          -0.000017678    0.000004527    0.000026268
      6        1           0.000012066   -0.000055682   -0.000009183
      7        6          -0.000141722    0.000010038    0.000134562
      8        1           0.000133569    0.000133420    0.000069913
      9        1           0.000012910   -0.000017881    0.000006102
     10        1          -0.000017308   -0.000001255    0.000010122
     11        6           0.000745248    0.000232802    0.000278439
     12        8          -0.002850990    0.001880949   -0.000339859
     13        7           0.000140827   -0.000621623   -0.000277403
     14        1          -0.000389591    0.000566276    0.000570056
     15        1           0.000322438   -0.000690803    0.000175683
     16       29          -0.000579805    0.000828951    0.000544962
     17        1           0.000155360   -0.000051396   -0.000072969
     18        1          -0.000015820    0.000133813    0.000048685
     19        1          -0.000080213   -0.000172190   -0.000053095
     20        6           0.000012369   -0.000090865   -0.000059845
     21        6           0.000081648    0.000118026   -0.000110102
     22        1          -0.000021418    0.000031227    0.000072159
     23        6           0.000078932    0.000057301    0.000210706
     24        1          -0.000000349    0.000002537   -0.000011974
     25        8          -0.000057435    0.000001432   -0.000506624
     26        6           0.000837678    0.000275022   -0.000235979
     27        1           0.000053424    0.000020416   -0.000006548
     28        7           0.000131964    0.000505932    0.000096398
     29        6          -0.000503217   -0.000363668    0.000193713
     30        8           0.001345464   -0.001703555   -0.000078886
     31        1           0.000112384   -0.000105709    0.000159263
     32        1          -0.000032284    0.000063931   -0.000044973
     33       17           0.000157813    0.000009862    0.000407275
     34        1          -0.000010728    0.000025128   -0.000124717
     35        1           0.000055457   -0.000113249   -0.000244335
     36        8          -0.000302395    0.000238901   -0.000510915
     37        1          -0.000017765   -0.000064577    0.000027906
     38        1           0.000369102    0.000047881   -0.000335960
     39        1           0.000189695   -0.000794552   -0.000426176
     40        1           0.000030065   -0.000316116    0.000978914
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002850990 RMS     0.000464349
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 14:14:36 2021, MaxMem=  4294967296 cpu:         8.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.008832212 RMS     0.001275942
 Search for a local minimum.
 Step number  10 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12759D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.82D-04 DEPred=-1.21D-03 R= 3.14D-01
 Trust test= 3.14D-01 RLast= 1.17D+00 DXMaxT set to 6.00D-01
 ITU=  0  0  1  1  0 -1  1  1 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00058   0.00068   0.00110   0.00176   0.00215
     Eigenvalues ---    0.00254   0.00274   0.00296   0.00340   0.00774
     Eigenvalues ---    0.00911   0.01286   0.01743   0.01900   0.01972
     Eigenvalues ---    0.02548   0.03617   0.03680   0.03770   0.03883
     Eigenvalues ---    0.03934   0.04081   0.04220   0.04304   0.04381
     Eigenvalues ---    0.04595   0.04660   0.04733   0.04763   0.04778
     Eigenvalues ---    0.04862   0.04870   0.04897   0.04918   0.05006
     Eigenvalues ---    0.05112   0.05143   0.05203   0.05417   0.05912
     Eigenvalues ---    0.05948   0.06154   0.06389   0.06859   0.07964
     Eigenvalues ---    0.08774   0.09486   0.09772   0.11026   0.11642
     Eigenvalues ---    0.12629   0.12685   0.12979   0.13136   0.13693
     Eigenvalues ---    0.13771   0.14184   0.14758   0.14987   0.15316
     Eigenvalues ---    0.15621   0.15929   0.15994   0.16036   0.17459
     Eigenvalues ---    0.18629   0.19131   0.19291   0.19834   0.20145
     Eigenvalues ---    0.20635   0.21718   0.25454   0.25876   0.26223
     Eigenvalues ---    0.27170   0.28694   0.30115   0.30616   0.31625
     Eigenvalues ---    0.31891   0.32496   0.34262   0.34597   0.34874
     Eigenvalues ---    0.34879   0.34910   0.35011   0.35037   0.35198
     Eigenvalues ---    0.35290   0.35489   0.35590   0.35645   0.35870
     Eigenvalues ---    0.36159   0.36305   0.36367   0.36501   0.38230
     Eigenvalues ---    0.39779   0.43270   0.46789   0.47237   0.47668
     Eigenvalues ---    0.47728   0.48951   0.51710   0.54969   0.55143
     Eigenvalues ---    0.76935   0.85592   0.88278   1.52791
 RFO step:  Lambda=-1.06760698D-03 EMin= 5.75846389D-04
 Quintic linear search produced a step of -0.34035.
 Iteration  1 RMS(Cart)=  0.13018172 RMS(Int)=  0.00331211
 Iteration  2 RMS(Cart)=  0.00906742 RMS(Int)=  0.00020546
 Iteration  3 RMS(Cart)=  0.00002868 RMS(Int)=  0.00020522
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00020522
 ITry= 1 IFail=0 DXMaxC= 5.71D-01 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91617  -0.00008   0.00008  -0.00002   0.00005   2.91622
    R2        2.86397   0.00088   0.00051  -0.00226  -0.00176   2.86221
    R3        2.78382   0.00340   0.00007   0.00086   0.00093   2.78475
    R4        2.05413  -0.00027  -0.00060  -0.00008  -0.00068   2.05344
    R5        2.88188  -0.00005  -0.00007  -0.00091  -0.00098   2.88090
    R6        2.88355  -0.00024  -0.00001   0.00019   0.00018   2.88373
    R7        2.05607  -0.00008  -0.00012  -0.00027  -0.00039   2.05568
    R8        2.05247   0.00000   0.00006  -0.00001   0.00006   2.05252
    R9        2.05106   0.00001   0.00004   0.00004   0.00008   2.05114
   R10        2.04710  -0.00004  -0.00002  -0.00013  -0.00015   2.04695
   R11        2.05372   0.00003   0.00021   0.00016   0.00037   2.05408
   R12        2.05274  -0.00002   0.00002  -0.00022  -0.00020   2.05254
   R13        2.04994   0.00001  -0.00002  -0.00011  -0.00013   2.04982
   R14        2.28355  -0.00264  -0.00140  -0.00100  -0.00241   2.28115
   R15        2.46838   0.00052   0.00139   0.00084   0.00223   2.47060
   R16        1.90489   0.00028   0.00045   0.00017   0.00061   1.90550
   R17        1.90871   0.00037   0.00044   0.00036   0.00080   1.90952
   R18        3.82381   0.00148  -0.00145   0.00096  -0.00048   3.82333
   R19        3.82759   0.00139   0.00048   0.00409   0.00455   3.83214
   R20        4.30972   0.00033   0.00069   0.01107   0.01176   4.32148
   R21        2.05691   0.00005   0.00013   0.00000   0.00013   2.05705
   R22        2.04849   0.00004   0.00016  -0.00024  -0.00009   2.04840
   R23        2.05496  -0.00010  -0.00008   0.00031   0.00023   2.05518
   R24        2.88700  -0.00012   0.00013   0.00019   0.00032   2.88732
   R25        2.04933   0.00005   0.00003  -0.00004  -0.00001   2.04933
   R26        2.88762  -0.00018  -0.00010  -0.00067  -0.00077   2.88685
   R27        2.92050   0.00022   0.00048  -0.00147  -0.00100   2.91950
   R28        2.05521   0.00000  -0.00012   0.00012   0.00001   2.05521
   R29        2.04147   0.00000  -0.00004   0.00003  -0.00001   2.04146
   R30        2.05040  -0.00004  -0.00007  -0.00011  -0.00018   2.05022
   R31        2.44870   0.00032  -0.00028   0.00036   0.00008   2.44877
   R32        1.81683  -0.00002   0.00007  -0.00009  -0.00002   1.81681
   R33        2.78449   0.00223   0.00196  -0.00012   0.00184   2.78633
   R34        2.86167   0.00160   0.00068   0.00156   0.00223   2.86391
   R35        2.05694   0.00016   0.00075  -0.00081  -0.00006   2.05688
   R36        1.90728  -0.00003  -0.00054   0.00115   0.00061   1.90789
   R37        1.90496  -0.00024   0.00006  -0.00065  -0.00059   1.90437
   R38        2.29862  -0.00060   0.00061  -0.00025   0.00036   2.29898
   R39        1.81519  -0.00007  -0.00016  -0.00018  -0.00035   1.81484
    A1        2.02085  -0.00239  -0.00089   0.00047  -0.00041   2.02044
    A2        1.96500  -0.00359  -0.00009  -0.00680  -0.00690   1.95810
    A3        1.89833   0.00151   0.00033  -0.00008   0.00024   1.89856
    A4        1.86899   0.00647   0.00018   0.01175   0.01194   1.88093
    A5        1.83492  -0.00127   0.00101  -0.00775  -0.00676   1.82817
    A6        1.86562  -0.00050  -0.00045   0.00251   0.00206   1.86769
    A7        1.96977   0.00025  -0.00015   0.00394   0.00378   1.97356
    A8        1.97132  -0.00024  -0.00014  -0.00430  -0.00444   1.96688
    A9        1.81317   0.00001   0.00056  -0.00129  -0.00073   1.81244
   A10        1.94802   0.00001   0.00043   0.00099   0.00142   1.94944
   A11        1.86640  -0.00006  -0.00044   0.00079   0.00036   1.86676
   A12        1.88487   0.00004  -0.00029  -0.00020  -0.00049   1.88438
   A13        1.94087   0.00005  -0.00025  -0.00015  -0.00040   1.94047
   A14        1.90859   0.00001   0.00024  -0.00042  -0.00018   1.90841
   A15        1.95276  -0.00004   0.00004  -0.00004   0.00000   1.95276
   A16        1.88262  -0.00004  -0.00011  -0.00021  -0.00032   1.88230
   A17        1.89075   0.00003  -0.00004   0.00081   0.00077   1.89153
   A18        1.88613   0.00001   0.00012   0.00002   0.00014   1.88627
   A19        1.96852  -0.00015  -0.00024  -0.00162  -0.00185   1.96667
   A20        1.94332   0.00003  -0.00031  -0.00024  -0.00055   1.94276
   A21        1.91475   0.00002   0.00031   0.00101   0.00132   1.91607
   A22        1.88778   0.00000  -0.00012  -0.00140  -0.00152   1.88626
   A23        1.86760   0.00010   0.00033   0.00134   0.00167   1.86927
   A24        1.87817   0.00000   0.00005   0.00107   0.00112   1.87929
   A25        2.14275   0.00309   0.00117   0.00474   0.00591   2.14865
   A26        1.99553  -0.00150  -0.00130  -0.00266  -0.00397   1.99156
   A27        2.14423  -0.00160   0.00018  -0.00216  -0.00198   2.14225
   A28        1.91007  -0.00421  -0.00008  -0.00508  -0.00513   1.90495
   A29        1.91780  -0.00169   0.00039  -0.00052   0.00077   1.91857
   A30        1.95934   0.00883   0.00467   0.03301   0.03780   1.99714
   A31        1.85499   0.00185  -0.00147   0.00074  -0.00138   1.85361
   A32        1.94979  -0.00251  -0.00532  -0.01262  -0.01821   1.93157
   A33        1.86844  -0.00262   0.00152  -0.01740  -0.01630   1.85213
   A34        1.66400   0.00026  -0.00196   0.01111   0.00922   1.67322
   A35        1.67231  -0.00039  -0.00117  -0.00416  -0.00525   1.66706
   A36        1.89163  -0.00001  -0.00039  -0.00080  -0.00119   1.89044
   A37        1.97715   0.00023   0.00201  -0.00087   0.00113   1.97828
   A38        1.86816  -0.00005  -0.00033   0.00168   0.00135   1.86951
   A39        1.94146  -0.00029  -0.00091  -0.00280  -0.00371   1.93775
   A40        1.87873   0.00008   0.00000   0.00079   0.00080   1.87953
   A41        1.90287   0.00005  -0.00045   0.00225   0.00180   1.90467
   A42        1.88908   0.00010   0.00074   0.00203   0.00277   1.89186
   A43        1.90225  -0.00002  -0.00009   0.00016   0.00007   1.90231
   A44        1.88057   0.00008   0.00070   0.00267   0.00337   1.88394
   A45        1.90157  -0.00015  -0.00153  -0.00029  -0.00182   1.89975
   A46        1.93764  -0.00013  -0.00010  -0.00665  -0.00675   1.93089
   A47        1.95138   0.00012   0.00034   0.00222   0.00254   1.95393
   A48        1.92600  -0.00014  -0.00037   0.00063   0.00026   1.92626
   A49        1.97093   0.00004   0.00049   0.00000   0.00049   1.97142
   A50        1.90667   0.00008  -0.00014  -0.00021  -0.00035   1.90633
   A51        1.89224   0.00005   0.00002  -0.00012  -0.00010   1.89214
   A52        1.87999  -0.00001  -0.00016  -0.00059  -0.00075   1.87925
   A53        1.88545  -0.00001   0.00014   0.00025   0.00038   1.88583
   A54        1.92716   0.00000   0.00032  -0.00027   0.00005   1.92721
   A55        2.00414  -0.00072  -0.00053  -0.00445  -0.00496   1.99918
   A56        2.01488  -0.00198   0.00250   0.00581   0.00830   2.02318
   A57        1.89456   0.00020  -0.00093  -0.00353  -0.00446   1.89010
   A58        1.85095   0.00247   0.00086  -0.00609  -0.00521   1.84574
   A59        1.86273  -0.00035   0.00077   0.00412   0.00488   1.86762
   A60        1.82264   0.00058  -0.00301   0.00512   0.00211   1.82475
   A61        1.97220   0.00437   0.00774   0.00404   0.01134   1.98354
   A62        1.86759  -0.00021  -0.01052  -0.01240  -0.02249   1.84510
   A63        1.91133  -0.00250   0.00236   0.01225   0.01482   1.92615
   A64        1.94026  -0.00205   0.00277  -0.01039  -0.00810   1.93216
   A65        1.91803  -0.00066  -0.00169   0.00669   0.00437   1.92240
   A66        1.84984   0.00082  -0.00144  -0.00066  -0.00142   1.84842
   A67        2.03449  -0.00109  -0.00030   0.00091   0.00061   2.03510
   A68        2.12671  -0.00119  -0.00041   0.00102   0.00061   2.12732
   A69        2.12134   0.00230   0.00061  -0.00179  -0.00118   2.12016
   A70        1.92008  -0.00003  -0.00080   0.00061  -0.00019   1.91989
   A71        3.33631  -0.00013  -0.00313   0.00694   0.00397   3.34028
   A72        3.22341  -0.00328  -0.01519  -0.07810  -0.09356   3.12985
    D1       -1.36225   0.00198  -0.00404   0.00135  -0.00269  -1.36494
    D2        0.86788   0.00200  -0.00370   0.00241  -0.00129   0.86659
    D3        2.90575   0.00193  -0.00378  -0.00070  -0.00448   2.90127
    D4        2.76255  -0.00191  -0.00349  -0.00943  -0.01291   2.74964
    D5       -1.29050  -0.00188  -0.00315  -0.00837  -0.01152  -1.30202
    D6        0.74737  -0.00196  -0.00322  -0.01148  -0.01470   0.73267
    D7        0.69824  -0.00008  -0.00308  -0.00834  -0.01143   0.68681
    D8        2.92838  -0.00006  -0.00275  -0.00728  -0.01004   2.91834
    D9       -1.31693  -0.00014  -0.00282  -0.01040  -0.01322  -1.33016
   D10       -2.37117  -0.00020   0.00581  -0.00646  -0.00066  -2.37183
   D11        0.80894  -0.00002   0.00450  -0.00402   0.00048   0.80942
   D12       -0.16345  -0.00141   0.00518  -0.00546  -0.00026  -0.16371
   D13        3.01667  -0.00123   0.00388  -0.00302   0.00088   3.01755
   D14        1.81672   0.00022   0.00521  -0.00110   0.00409   1.82081
   D15       -1.28635   0.00041   0.00390   0.00134   0.00522  -1.28112
   D16       -1.28569   0.00017   0.00133  -0.08834  -0.08700  -1.37269
   D17        0.74495  -0.00100  -0.00027  -0.09069  -0.09118   0.65377
   D18        2.82211   0.00025   0.00496  -0.09175  -0.08660   2.73551
   D19        2.75699   0.00087   0.00241  -0.09314  -0.09070   2.66630
   D20       -1.49555  -0.00030   0.00081  -0.09549  -0.09488  -1.59043
   D21        0.58161   0.00095   0.00604  -0.09655  -0.09030   0.49131
   D22        0.79772  -0.00040   0.00138  -0.09078  -0.08939   0.70834
   D23        2.82836  -0.00156  -0.00022  -0.09313  -0.09357   2.73479
   D24       -1.37766  -0.00031   0.00501  -0.09419  -0.08899  -1.46665
   D25       -0.90511  -0.00009  -0.00312  -0.00178  -0.00489  -0.91000
   D26       -2.98233  -0.00007  -0.00298  -0.00115  -0.00413  -2.98645
   D27        1.21184  -0.00005  -0.00332  -0.00086  -0.00418   1.20766
   D28        3.13577   0.00003  -0.00316  -0.00002  -0.00319   3.13259
   D29        1.05855   0.00005  -0.00303   0.00060  -0.00242   1.05613
   D30       -1.03046   0.00006  -0.00336   0.00089  -0.00248  -1.03294
   D31        1.07793   0.00001  -0.00278  -0.00082  -0.00360   1.07433
   D32       -0.99929   0.00003  -0.00265  -0.00019  -0.00284  -1.00213
   D33       -3.08831   0.00005  -0.00299   0.00009  -0.00289  -3.09120
   D34        0.93353  -0.00016  -0.00437  -0.01538  -0.01975   0.91378
   D35       -1.19252  -0.00008  -0.00382  -0.01222  -0.01604  -1.20856
   D36        3.01349  -0.00012  -0.00389  -0.01405  -0.01794   2.99555
   D37       -3.10817  -0.00001  -0.00433  -0.01275  -0.01708  -3.12526
   D38        1.04896   0.00007  -0.00378  -0.00959  -0.01337   1.03559
   D39       -1.02821   0.00003  -0.00386  -0.01141  -0.01527  -1.04348
   D40       -1.06145  -0.00006  -0.00480  -0.01134  -0.01614  -1.07759
   D41        3.09569   0.00003  -0.00425  -0.00818  -0.01243   3.08326
   D42        1.01851  -0.00001  -0.00432  -0.01000  -0.01433   1.00418
   D43        3.09791  -0.00002   0.00046   0.00020   0.00066   3.09857
   D44       -0.00512   0.00005  -0.00087   0.00247   0.00160  -0.00353
   D45        1.32575  -0.00108  -0.04552   0.07167   0.02621   1.35196
   D46       -0.82753  -0.00026  -0.04486   0.06319   0.01869  -0.80884
   D47       -2.85152   0.00041  -0.04116   0.07936   0.03899  -2.81253
   D48       -1.77003  -0.00094  -0.12123   0.08865  -0.03228  -1.80231
   D49        2.37783  -0.00040  -0.12393   0.13107   0.00696   2.38479
   D50        0.32115   0.00032  -0.11509   0.12685   0.01260   0.33376
   D51        2.29790  -0.00144  -0.12278   0.06769  -0.05504   2.24286
   D52        0.16258  -0.00090  -0.12548   0.11011  -0.01580   0.14678
   D53       -1.89410  -0.00018  -0.11665   0.10589  -0.01015  -1.90425
   D54        0.27693   0.00015  -0.11366   0.10242  -0.01209   0.26484
   D55       -1.85840   0.00069  -0.11636   0.14484   0.02715  -1.83125
   D56        2.36811   0.00141  -0.10752   0.14061   0.03279   2.40090
   D57        3.13102  -0.00053  -0.07558   0.02785  -0.04732   3.08370
   D58        0.98973  -0.00058  -0.07648   0.04705  -0.02858   0.96115
   D59       -1.00784  -0.00018  -0.07046   0.04828  -0.02219  -1.03003
   D60       -0.94765  -0.00011   0.00208  -0.00041   0.00167  -0.94598
   D61       -3.01387  -0.00005   0.00263  -0.00160   0.00104  -3.01283
   D62        1.11293  -0.00002   0.00332   0.00023   0.00355   1.11648
   D63       -3.08361  -0.00004   0.00180   0.00339   0.00519  -3.07842
   D64        1.13336   0.00002   0.00235   0.00221   0.00456   1.13792
   D65       -1.02303   0.00005   0.00305   0.00403   0.00707  -1.01595
   D66        1.13042   0.00001   0.00263   0.00269   0.00532   1.13574
   D67       -0.93580   0.00006   0.00318   0.00150   0.00469  -0.93111
   D68       -3.09218   0.00009   0.00388   0.00333   0.00720  -3.08498
   D69       -3.12162   0.00005   0.00508  -0.00946  -0.00438  -3.12600
   D70        1.04068   0.00007   0.00498  -0.00977  -0.00479   1.03590
   D71       -1.05784   0.00001   0.00458  -0.00993  -0.00535  -1.06319
   D72       -1.06369   0.00007   0.00504  -0.00710  -0.00205  -1.06574
   D73        3.09861   0.00009   0.00494  -0.00740  -0.00246   3.09616
   D74        1.00009   0.00002   0.00454  -0.00757  -0.00302   0.99707
   D75        1.08449  -0.00011   0.00407  -0.01425  -0.01018   1.07431
   D76       -1.03639  -0.00010   0.00397  -0.01455  -0.01059  -1.04697
   D77       -3.13491  -0.00016   0.00357  -0.01471  -0.01115   3.13713
   D78        1.36487   0.00066  -0.00077  -0.02570  -0.02649   1.33838
   D79       -0.79732  -0.00046  -0.00372  -0.01826  -0.02198  -0.81931
   D80       -2.83571  -0.00011  -0.00079  -0.02585  -0.02663  -2.86234
   D81       -0.70087   0.00056  -0.00204  -0.02599  -0.02804  -0.72891
   D82       -2.86306  -0.00055  -0.00499  -0.01855  -0.02353  -2.88660
   D83        1.38174  -0.00021  -0.00206  -0.02614  -0.02818   1.35356
   D84       -2.82845   0.00076  -0.00023  -0.02246  -0.02269  -2.85115
   D85        1.29254  -0.00036  -0.00318  -0.01501  -0.01819   1.27434
   D86       -0.74585  -0.00001  -0.00025  -0.02260  -0.02284  -0.76869
   D87       -3.08712  -0.00059   0.00129  -0.01052  -0.00922  -3.09635
   D88        0.01636   0.00020  -0.00149  -0.00637  -0.00786   0.00850
   D89       -2.64118  -0.00138   0.03357  -0.03785  -0.00428  -2.64546
   D90       -0.54092  -0.00008   0.02738  -0.05851  -0.03122  -0.57214
   D91        1.50141  -0.00072   0.02623  -0.06145  -0.03517   1.46624
   D92       -0.39433  -0.00251   0.03722  -0.03845  -0.00122  -0.39555
   D93        1.70592  -0.00121   0.03102  -0.05911  -0.02815   1.67777
   D94       -2.53493  -0.00185   0.02987  -0.06205  -0.03210  -2.56703
   D95        1.54175  -0.00094   0.03452  -0.03357   0.00096   1.54271
   D96       -2.64118   0.00036   0.02833  -0.05423  -0.02598  -2.66716
   D97       -0.59885  -0.00028   0.02718  -0.05717  -0.02992  -0.62877
   D98       -0.66659  -0.00015  -0.00336  -0.00285  -0.00623  -0.67282
   D99        2.51299  -0.00085  -0.00056  -0.00705  -0.00763   2.50536
   D100      -2.90711   0.00022  -0.00526   0.00385  -0.00140  -2.90851
   D101       0.27247  -0.00048  -0.00245  -0.00035  -0.00280   0.26967
   D102       1.41195  -0.00061  -0.00519  -0.00046  -0.00564   1.40631
   D103      -1.69166  -0.00131  -0.00239  -0.00466  -0.00704  -1.69870
         Item               Value     Threshold  Converged?
 Maximum Force            0.008832     0.000450     NO 
 RMS     Force            0.001276     0.000300     NO 
 Maximum Displacement     0.571238     0.001800     NO 
 RMS     Displacement     0.133227     0.001200     NO 
 Predicted change in Energy=-7.526237D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 14:14:40 2021, MaxMem=  4294967296 cpu:        54.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.916489   -0.237323    0.472925
      2          6           0       -4.036881   -1.003996   -0.260829
      3          6           0       -5.391106   -0.309024   -0.175903
      4          1           0       -5.648755   -0.075977    0.853186
      5          1           0       -6.158565   -0.967677   -0.570002
      6          1           0       -5.410022    0.609862   -0.749154
      7          6           0       -3.668875   -1.348302   -1.701217
      8          1           0       -2.712695   -1.859389   -1.778822
      9          1           0       -3.626249   -0.457667   -2.321450
     10          1           0       -4.418639   -2.008438   -2.123928
     11          6           0       -2.347086    0.958641   -0.261592
     12          8           0       -1.163993    1.188347   -0.330099
     13          7           0       -1.792007   -1.114780    0.843300
     14          1           0       -2.039816   -1.639733    1.667788
     15          1           0       -1.631215   -1.795062    0.113631
     16         29           0       -0.032750   -0.152216    1.111463
     17          1           0        4.370727   -0.666506    0.521101
     18          1           0        4.205810    1.431001    1.833583
     19          1           0        4.287358    2.378120    0.352050
     20          6           0        4.581581    1.439957    0.816874
     21          6           0        4.111803    0.246065   -0.012841
     22          1           0        4.609833    1.172147   -1.901576
     23          6           0        4.840816    0.260563   -1.355247
     24          1           0        4.590172   -0.584413   -1.979935
     25          8           0        2.598457   -1.668294   -1.587339
     26          6           0        2.577190    0.275447   -0.188686
     27          1           0        5.664312    1.427160    0.876678
     28          7           0        1.828565    0.648064    1.025709
     29          6           0        1.942653   -1.007990   -0.685613
     30          8           0        0.854471   -1.375396   -0.284469
     31          1           0        2.099373   -2.441176   -1.866418
     32          1           0        5.911452    0.243603   -1.180538
     33         17           0       -0.532418    0.675051    3.184034
     34          1           0       -4.122598   -1.934965    0.295314
     35          1           0       -3.318645    0.170890    1.396186
     36          8           0       -3.251883    1.749058   -0.777192
     37          1           0       -2.829429    2.504263   -1.193744
     38          1           0        2.334718    1.013435   -0.951128
     39          1           0        2.305305    0.320928    1.853367
     40          1           0        1.783230    1.651141    1.111380
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543199   0.000000
     3  C    2.559267   1.524507   0.000000
     4  H    2.763315   2.168037   1.086148   0.000000
     5  H    3.483127   2.144400   1.085418   1.755135   0.000000
     6  H    2.903258   2.174514   1.083202   1.759222   1.755289
     7  C    2.554849   1.526005   2.524433   3.473285   2.760993
     8  H    2.782623   2.188485   3.485235   4.327640   3.759045
     9  H    2.891512   2.171003   2.782119   3.783455   3.120947
    10  H    3.483813   2.150763   2.761974   3.756434   2.554450
    11  C    1.514617   2.589856   3.298541   3.635131   4.281728
    12  O    2.397629   3.614506   4.487135   4.807470   5.445342
    13  N    1.473624   2.504164   3.826425   3.994210   4.591938
    14  H    2.040344   2.848156   4.049830   4.016633   4.735341
    15  H    2.051236   2.559929   4.053260   4.432022   4.652830
    16  Cu   2.954813   4.317613   5.513064   5.622457   6.404523
    17  H    7.300002   8.450633   9.793211  10.042361  10.589958
    18  H    7.440553   8.846340   9.958238  10.017215  10.906473
    19  H    7.664892   9.005959  10.058437  10.246954  11.007355
    20  C    7.691074   9.022874  10.173447  10.342106  11.093731
    21  C    7.061623   8.247740   9.520504   9.804193  10.356837
    22  H    8.016881   9.066053  10.256246  10.695099  11.059400
    23  C    7.985354   9.033846  10.315401  10.724809  11.095566
    24  H    7.904868   8.806669  10.146737  10.635821  10.847587
    25  O    6.058630   6.799164   8.226353   8.746893   8.843714
    26  C    5.557083   6.737071   7.989713   8.299107   8.831998
    27  H    8.750066  10.065664  11.240308  11.412512  12.149426
    28  N    4.858500   6.227997   7.381297   7.514274   8.303684
    29  C    5.054443   5.994605   7.384604   7.801668   8.102144
    30  O    4.011109   4.905489   6.336889   6.728647   7.030679
    31  H    5.957211   6.503615   7.969390   8.545402   8.487958
    32  H    8.994318  10.068351  11.360568  11.742084  12.145998
    33  Cl   3.723753   5.193029   5.988692   5.672195   6.960236
    34  H    2.090032   1.087818   2.115382   2.469051   2.414453
    35  H    1.086636   2.154512   2.645161   2.405245   3.636946
    36  O    2.370863   2.908978   3.028782   3.425475   3.984015
    37  H    3.209620   3.825722   3.938625   4.335453   4.850419
    38  H    5.582786   6.718915   7.876435   8.257009   8.729601
    39  H    5.429953   6.815319   7.984329   8.026516   8.897770
    40  H    5.105024   6.542660   7.547876   7.634395   8.529793
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.787906   0.000000
     8  H    3.799077   1.086975   0.000000
     9  H    2.606450   1.086157   1.758935   0.000000
    10  H    3.119028   1.084716   1.746872   1.752652   0.000000
    11  C    3.121048   3.023514   3.221327   2.808061   4.069790
    12  O    4.305696   3.819554   3.712946   3.568970   4.902038
    13  N    4.312810   3.170447   2.877087   3.716434   4.062298
    14  H    4.718111   3.753527   3.518541   4.452872   4.491309
    15  H    4.561517   2.765019   2.180622   3.420294   3.580773
    16  Cu   5.740881   4.750074   4.295380   4.979099   5.757546
    17  H    9.945135   8.368916   7.542379   8.489719   9.276310
    18  H    9.990447   9.068076   8.470055   9.064906  10.093204
    19  H    9.918598   9.022405   8.455640   8.821251  10.058169
    20  C   10.147593   9.065606   8.416043   8.989913  10.076890
    21  C    9.557179   8.119827   7.356996   8.105700   9.072371
    22  H   10.101571   8.656201   7.926202   8.406285   9.574908
    23  C   10.274680   8.667352   7.856789   8.552227   9.564348
    24  H   10.146181   8.298980   7.416055   8.224492   9.121801
    25  O    8.368291   6.276529   5.318037   6.383690   7.045798
    26  C    8.013833   6.628548   5.921903   6.600667   7.609397
    27  H   11.222842  10.072592   9.382287  10.004754  11.066746
    28  N    7.453103   6.453174   5.897097   6.494699   7.483634
    29  C    7.528832   5.712838   4.857185   5.830222   6.598158
    30  O    6.587948   4.740103   3.897693   5.006832   5.620502
    31  H    8.182183   5.873189   4.847901   6.076521   6.537435
    32  H   11.335608   9.725633   8.896989   9.631262  10.614728
    33  Cl   6.266199   6.147927   5.983889   6.416011   7.104808
    34  H    3.037189   2.129830   2.509099   3.045690   2.438395
    35  H    3.028042   3.467638   3.817051   3.782925   4.283767
    36  O    2.440516   3.259040   3.783500   2.719286   4.158580
    37  H    3.232008   3.975482   4.404248   3.267976   4.873941
    38  H    7.757878   6.494888   5.866393   6.290870   7.490995
    39  H    8.147568   7.149282   6.567107   7.295111   8.152070
    40  H    7.502581   6.828822   6.394562   6.744913   7.894486
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207132   0.000000
    13  N    2.414119   2.660011   0.000000
    14  H    3.250918   3.571646   1.008348   0.000000
    15  H    2.869868   3.052199   1.010472   1.614462   0.000000
    16  Cu   2.911260   2.270445   2.023221   2.559398   2.499940
    17  H    6.955769   5.898995   6.187411   6.584613   6.120700
    18  H    6.895892   5.794410   6.590559   6.961662   6.887421
    19  H    6.812292   5.621220   7.028539   7.609694   7.245813
    20  C    7.028597   5.864339   6.866586   7.351969   7.039796
    21  C    6.502837   5.368665   6.118811   6.650050   6.096265
    22  H    7.150794   5.983884   7.331298   8.053872   7.198337
    23  C    7.304062   6.161935   7.121763   7.751965   6.947689
    24  H    7.311584   6.242999   6.998867   7.640440   6.674904
    25  O    5.754719   4.888464   5.048817   5.666590   4.560646
    26  C    4.971978   3.853548   4.699746   5.332088   4.699902
    27  H    8.105409   6.938233   7.877770   8.329782   8.011845
    28  N    4.380601   3.329493   4.031059   4.539896   4.332532
    29  C    4.738068   3.821195   4.036913   4.668796   3.745772
    30  O    3.962098   3.263289   2.888534   3.501154   2.552105
    31  H    5.822819   5.116959   4.923894   5.501437   4.272627
    32  H    8.340215   7.188721   8.079876   8.653472   7.919776
    33  Cl   3.904585   3.607145   3.204543   3.151107   4.090989
    34  H    3.440283   4.347363   2.530741   2.511738   2.501914
    35  H    2.076705   2.942414   2.071052   2.233277   2.890906
    36  O    1.307387   2.207618   3.599833   4.350969   3.997614
    37  H    1.868291   2.291549   4.280568   5.097504   4.650714
    38  H    4.732626   3.557703   4.977864   5.747571   4.974936
    39  H    5.150191   4.189984   4.457517   4.770609   4.795861
    40  H    4.407280   3.313331   4.528190   5.074950   4.952802
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.472542   0.000000
    18  H    4.581858   2.479787   0.000000
    19  H    5.063857   3.050456   1.760291   0.000000
    20  C    4.890179   2.137552   1.083966   1.087556   0.000000
    21  C    4.312773   1.088542   2.195949   2.170167   1.527906
    22  H    5.690863   3.050767   3.765854   2.576275   2.731756
    23  C    5.477837   2.145023   3.455691   2.775830   2.485213
    24  H    5.578077   2.511986   4.330421   3.782387   3.452577
    25  O    4.062669   2.930877   4.887936   4.794485   4.401619
    26  C    2.947045   2.146590   2.842055   2.763748   2.526820
    27  H    5.916592   2.486611   1.744394   1.753727   1.084456
    28  N    2.027880   2.906082   2.630008   3.081002   2.872247
    29  C    2.804291   2.732821   4.173356   4.247367   3.900494
    30  O    2.057172   3.676346   4.857312   5.126281   4.799012
    31  H    4.318919   3.742827   5.755071   5.738859   5.331474
    32  H    6.383062   2.469354   3.661155   3.089121   2.681319
    33  Cl   2.286830   5.738625   4.984574   5.843870   5.686960
    34  H    4.535543   8.590491   9.113637   9.451629   9.350126
    35  H    3.313996   7.784179   7.641768   7.988327   8.022450
    36  O    4.188637   8.100908   7.907876   7.649253   7.999985
    37  H    4.493581   8.052125   7.733770   7.283822   7.752316
    38  H    3.349318   3.022415   3.380823   2.715409   2.890700
    39  H    2.498157   2.648760   2.201039   3.227155   2.740069
    40  H    2.559273   3.523501   2.537506   2.715832   2.821720
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.161707   0.000000
    23  C    1.527653   1.087572   0.000000
    24  H    2.188147   1.758416   1.080296   0.000000
    25  O    2.904141   3.494636   2.966906   2.301273   0.000000
    26  C    1.544934   2.805298   2.546583   2.828432   2.394747
    27  H    2.143947   2.982558   2.649638   3.655193   5.005265
    28  N    2.540347   4.071745   3.859114   4.263726   3.575789
    29  C    2.594318   3.653137   3.233726   2.977254   1.295836
    30  O    3.648716   4.817442   4.440030   4.178004   2.196530
    31  H    3.834957   4.399971   3.882808   3.108784   0.961414
    32  H    2.145287   1.753939   1.084930   1.752263   3.846657
    33  Cl   5.654452   7.249364   7.046171   7.381988   6.169250
    34  H    8.523920   9.525535   9.374833   9.105664   6.984846
    35  H    7.563238   8.645143   8.611343   8.632384   6.877217
    36  O    7.554277   7.962641   8.248730   8.269795   6.823571
    37  H    7.394234   7.590664   7.993306   8.075178   6.857631
    38  H    2.151109   2.470767   2.647764   2.949344   2.768753
    39  H    2.598418   4.487206   4.089947   4.553511   3.985148
    40  H    2.942850   4.158969   4.167348   4.736333   4.355035
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.462912   0.000000
    28  N    1.474462   3.916906   0.000000
    29  C    1.515514   4.713963   2.384146   0.000000
    30  O    2.387932   5.686576   2.599964   1.216570   0.000000
    31  H    3.228488   5.932739   4.240417   1.863568   2.277769
    32  H    3.478805   2.386215   4.658441   4.190799   5.384900
    33  Cl   4.604844   6.654999   3.198959   4.892114   4.261257
    34  H    7.071587  10.364626   6.528542   6.213596   5.041873
    35  H    6.106032   9.085241   5.182540   5.779697   4.757152
    36  O    6.041189   9.073998   5.502145   5.881573   5.183351
    37  H    5.933742   8.808543   5.483462   5.947006   5.426753
    38  H    1.088456   3.820764   2.073058   2.076143   2.888265
    39  H    2.060575   3.668869   1.009612   2.888591   3.090756
    40  H    2.052578   3.894618   1.007749   3.213343   3.459900
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.712793   0.000000
    33  Cl   6.491861   7.794812   0.000000
    34  H    6.606228  10.373353   5.295874   0.000000
    35  H    6.842689   9.583291   3.348677   2.508563   0.000000
    36  O    6.883343   9.294934   4.923444   3.934519   2.686753
    37  H    7.014481   9.028497   5.271358   4.857605   3.520184
    38  H    3.581547   3.665828   5.043267   7.207192   6.179019
    39  H    4.637718   4.713264   3.154164   6.988170   5.644496
    40  H    5.070925   4.927095   3.257433   6.957365   5.319904
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960374   0.000000
    38  H    5.637509   5.380506   0.000000
    39  H    6.312031   6.357463   2.888879   0.000000
    40  H    5.378537   5.226666   2.228171   1.610147   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.05D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.815122    0.138346    0.138248
      2          6           0       -3.973793   -0.820601    0.483736
      3          6           0       -5.289023   -0.433167   -0.182739
      4          1           0       -5.535426    0.606873    0.010442
      5          1           0       -6.090014   -1.045123    0.219822
      6          1           0       -5.257859   -0.583240   -1.255042
      7          6           0       -3.622508   -2.283826    0.230237
      8          1           0       -2.694924   -2.581778    0.712239
      9          1           0       -3.531328   -2.489547   -0.832355
     10          1           0       -4.405864   -2.922883    0.623390
     11          6           0       -2.181407   -0.058476   -1.223271
     12          8           0       -0.987614   -0.051832   -1.402100
     13          7           0       -1.739774    0.097410    1.144984
     14          1           0       -2.016593    0.642442    1.946905
     15          1           0       -1.614482   -0.848784    1.476758
     16         29           0        0.068048    0.697580    0.463075
     17          1           0        4.438608   -0.140256    0.910136
     18          1           0        4.384125    1.914121   -0.477634
     19          1           0        4.518526    0.943702   -1.940114
     20          6           0        4.761410    0.981287   -0.880693
     21          6           0        4.229710   -0.252098   -0.152302
     22          1           0        4.779500   -1.611542   -1.740579
     23          6           0        4.960531   -1.487415   -0.675387
     24          1           0        4.666003   -2.396226   -0.171051
     25          8           0        2.618542   -2.437300    0.878747
     26          6           0        2.699142   -0.369582   -0.326598
     27          1           0        5.841811    1.008691   -0.791092
     28          7           0        1.969647    0.906430   -0.209680
     29          6           0        1.997612   -1.331964    0.610664
     30          8           0        0.890711   -1.092588    1.055088
     31          1           0        2.079251   -2.996038    1.445575
     32          1           0        6.028454   -1.356481   -0.535856
     33         17           0       -0.389848    2.937198    0.526596
     34          1           0       -4.110060   -0.688936    1.554924
     35          1           0       -3.196289    1.155798    0.121444
     36          8           0       -3.041818   -0.190038   -2.198794
     37          1           0       -2.578917   -0.272422   -3.036203
     38          1           0        2.497684   -0.761422   -1.321894
     39          1           0        2.426918    1.519966    0.448950
     40          1           0        1.977914    1.393059   -1.092109
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5570323      0.1823052      0.1598035
 Leave Link  202 at Sat Jul 24 14:14:40 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2147.3643096053 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2754
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.50D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     181
 GePol: Fraction of low-weight points (<1% of avg)   =       6.57%
 GePol: Cavity surface area                          =    371.000 Ang**2
 GePol: Cavity volume                                =    399.905 Ang**3
 Leave Link  301 at Sat Jul 24 14:14:40 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.83D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   592   592   592   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sat Jul 24 14:14:44 2021, MaxMem=  4294967296 cpu:        54.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 14:14:44 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999500   -0.031087   -0.005572    0.001382 Ang=  -3.62 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75885881626    
 Leave Link  401 at Sat Jul 24 14:14:49 2021, MaxMem=  4294967296 cpu:        83.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22753548.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.44D-15 for   2747.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.98D-15 for   2233    361.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.10D-15 for   2747.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.36D-08 for   2732   1964.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.10D-14 for    141.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.67D-15 for   2073   1178.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    473.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.72D-16 for    887    154.
 E= -2905.04857799455    
 DIIS: error= 4.03D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.04857799455     IErMin= 1 ErrMin= 4.03D-03
 ErrMax= 4.03D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-01 BMatP= 1.67D-01
 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.03D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.471 Goal=   None    Shift=    0.000
 Gap=     0.470 Goal=   None    Shift=    0.000
 GapD=    0.470 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.96D-03 MaxDP=5.16D-01              OVMax= 4.20D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.73D-03    CP:  9.53D-01
 E= -2905.10358929104     Delta-E=       -0.055011296486 Rises=F Damp=F
 DIIS: error= 7.96D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10358929104     IErMin= 2 ErrMin= 7.96D-04
 ErrMax= 7.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-03 BMatP= 1.67D-01
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.96D-03
 Coeff-Com: -0.765D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.759D-01 0.108D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.81D-04 MaxDP=8.88D-02 DE=-5.50D-02 OVMax= 1.37D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.47D-04    CP:  9.42D-01  1.10D+00
 E= -2905.10485261660     Delta-E=       -0.001263325567 Rises=F Damp=F
 DIIS: error= 7.86D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10485261660     IErMin= 3 ErrMin= 7.86D-04
 ErrMax= 7.86D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-03 BMatP= 4.90D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.86D-03
 Coeff-Com: -0.597D-01 0.564D+00 0.495D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.592D-01 0.560D+00 0.499D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.28D-04 MaxDP=2.61D-02 DE=-1.26D-03 OVMax= 8.82D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.06D-04    CP:  9.44D-01  1.09D+00  8.84D-01
 E= -2905.10555819775     Delta-E=       -0.000705581146 Rises=F Damp=F
 DIIS: error= 1.81D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10555819775     IErMin= 4 ErrMin= 1.81D-04
 ErrMax= 1.81D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 4.46D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03
 Coeff-Com: -0.301D-02-0.290D-01 0.154D+00 0.878D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.300D-02-0.289D-01 0.154D+00 0.878D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.79D-05 MaxDP=7.22D-03 DE=-7.06D-04 OVMax= 1.51D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.88D-05    CP:  9.43D-01  1.10D+00  9.87D-01  1.03D+00
 E= -2905.10560222661     Delta-E=       -0.000044028864 Rises=F Damp=F
 DIIS: error= 1.21D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10560222661     IErMin= 5 ErrMin= 1.21D-04
 ErrMax= 1.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-05 BMatP= 2.12D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
 Coeff-Com:  0.187D-02-0.484D-01 0.504D-01 0.456D+00 0.540D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.187D-02-0.484D-01 0.503D-01 0.455D+00 0.541D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.52D-05 MaxDP=2.37D-03 DE=-4.40D-05 OVMax= 6.11D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.29D-05    CP:  9.43D-01  1.10D+00  1.00D+00  1.02D+00  9.06D-01
 E= -2905.10560909286     Delta-E=       -0.000006866247 Rises=F Damp=F
 DIIS: error= 1.14D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10560909286     IErMin= 6 ErrMin= 1.14D-04
 ErrMax= 1.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-06 BMatP= 3.96D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
 Coeff-Com:  0.152D-02-0.228D-01 0.289D-02 0.107D+00 0.290D+00 0.621D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.152D-02-0.228D-01 0.288D-02 0.107D+00 0.290D+00 0.622D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.53D-06 MaxDP=7.53D-04 DE=-6.87D-06 OVMax= 6.24D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.07D-06    CP:  9.43D-01  1.10D+00  1.00D+00  1.04D+00  9.32D-01
                    CP:  9.84D-01
 E= -2905.10561199112     Delta-E=       -0.000002898259 Rises=F Damp=F
 DIIS: error= 1.05D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10561199112     IErMin= 7 ErrMin= 1.05D-04
 ErrMax= 1.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 7.48D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03
 Coeff-Com:  0.837D-04 0.499D-02-0.134D-01-0.930D-01-0.458D-01 0.211D+00
 Coeff-Com:  0.936D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.836D-04 0.498D-02-0.133D-01-0.929D-01-0.457D-01 0.211D+00
 Coeff:      0.936D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.12D-06 MaxDP=8.39D-04 DE=-2.90D-06 OVMax= 9.01D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.94D-06    CP:  9.43D-01  1.10D+00  1.01D+00  1.04D+00  9.77D-01
                    CP:  1.10D+00  1.57D+00
 E= -2905.10561509981     Delta-E=       -0.000003108691 Rises=F Damp=F
 DIIS: error= 9.20D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10561509981     IErMin= 8 ErrMin= 9.20D-05
 ErrMax= 9.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 2.26D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.569D-03 0.866D-02-0.271D-03-0.353D-01-0.111D+00-0.216D+00
 Coeff-Com: -0.169D-01 0.137D+01
 Coeff:     -0.569D-03 0.866D-02-0.271D-03-0.353D-01-0.111D+00-0.216D+00
 Coeff:     -0.169D-01 0.137D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.22D-06 MaxDP=9.88D-04 DE=-3.11D-06 OVMax= 1.25D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.86D-06    CP:  9.43D-01  1.10D+00  1.01D+00  1.04D+00  1.00D+00
                    CP:  1.26D+00  1.95D+00  1.92D+00
 E= -2905.10561860371     Delta-E=       -0.000003503902 Rises=F Damp=F
 DIIS: error= 7.46D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10561860371     IErMin= 9 ErrMin= 7.46D-05
 ErrMax= 7.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-07 BMatP= 1.36D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-03-0.424D-02 0.126D-01 0.877D-01 0.345D-01-0.222D+00
 Coeff-Com: -0.937D+00 0.499D-01 0.198D+01
 Coeff:     -0.133D-03-0.424D-02 0.126D-01 0.877D-01 0.345D-01-0.222D+00
 Coeff:     -0.937D+00 0.499D-01 0.198D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.29D-06 MaxDP=1.63D-03 DE=-3.50D-06 OVMax= 2.37D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.94D-06    CP:  9.43D-01  1.10D+00  1.01D+00  1.03D+00  9.93D-01
                    CP:  1.45D+00  2.67D+00  3.00D+00  2.75D+00
 E= -2905.10562330962     Delta-E=       -0.000004705909 Rises=F Damp=F
 DIIS: error= 4.11D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10562330962     IErMin=10 ErrMin= 4.11D-05
 ErrMax= 4.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-07 BMatP= 9.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.453D-03-0.106D-01 0.714D-02 0.793D-01 0.122D+00 0.435D-01
 Coeff-Com: -0.481D+00-0.122D+01 0.113D+01 0.132D+01
 Coeff:      0.453D-03-0.106D-01 0.714D-02 0.793D-01 0.122D+00 0.435D-01
 Coeff:     -0.481D+00-0.122D+01 0.113D+01 0.132D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.04D-05 MaxDP=2.61D-03 DE=-4.71D-06 OVMax= 2.52D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.93D-06    CP:  9.43D-01  1.10D+00  1.01D+00  1.03D+00  9.85D-01
                    CP:  1.60D+00  3.00D+00  3.00D+00  3.00D+00  2.40D+00
 E= -2905.10562553761     Delta-E=       -0.000002227986 Rises=F Damp=F
 DIIS: error= 8.36D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10562553761     IErMin=11 ErrMin= 8.36D-06
 ErrMax= 8.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-08 BMatP= 4.13D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-03-0.131D-02-0.667D-03 0.467D-03 0.176D-01 0.397D-01
 Coeff-Com:  0.601D-01-0.233D+00-0.103D+00 0.251D+00 0.970D+00
 Coeff:      0.104D-03-0.131D-02-0.667D-03 0.467D-03 0.176D-01 0.397D-01
 Coeff:      0.601D-01-0.233D+00-0.103D+00 0.251D+00 0.970D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.19D-06 MaxDP=5.28D-04 DE=-2.23D-06 OVMax= 4.88D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.06D-07    CP:  9.43D-01  1.10D+00  1.02D+00  1.03D+00  9.84D-01
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  2.67D+00
                    CP:  1.20D+00
 E= -2905.10562563825     Delta-E=       -0.000000100641 Rises=F Damp=F
 DIIS: error= 5.83D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10562563825     IErMin=12 ErrMin= 5.83D-06
 ErrMax= 5.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 3.79D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.374D-04 0.128D-02-0.132D-02-0.125D-01-0.128D-01 0.506D-02
 Coeff-Com:  0.101D+00 0.120D+00-0.220D+00-0.140D+00 0.335D+00 0.825D+00
 Coeff:     -0.374D-04 0.128D-02-0.132D-02-0.125D-01-0.128D-01 0.506D-02
 Coeff:      0.101D+00 0.120D+00-0.220D+00-0.140D+00 0.335D+00 0.825D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.84D-07 MaxDP=8.85D-05 DE=-1.01D-07 OVMax= 1.21D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.45D-07    CP:  9.43D-01  1.10D+00  1.02D+00  1.03D+00  9.86D-01
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  2.76D+00
                    CP:  1.25D+00  1.17D+00
 E= -2905.10562565493     Delta-E=       -0.000000016683 Rises=F Damp=F
 DIIS: error= 5.07D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10562565493     IErMin=13 ErrMin= 5.07D-06
 ErrMax= 5.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-09 BMatP= 1.32D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.232D-04 0.342D-03 0.795D-04-0.942D-03-0.328D-02-0.949D-02
 Coeff-Com: -0.575D-02 0.514D-01 0.141D-01-0.648D-01-0.173D+00 0.787D-01
 Coeff-Com:  0.111D+01
 Coeff:     -0.232D-04 0.342D-03 0.795D-04-0.942D-03-0.328D-02-0.949D-02
 Coeff:     -0.575D-02 0.514D-01 0.141D-01-0.648D-01-0.173D+00 0.787D-01
 Coeff:      0.111D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.33D-07 MaxDP=5.70D-05 DE=-1.67D-08 OVMax= 6.06D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.28D-07    CP:  9.43D-01  1.10D+00  1.02D+00  1.03D+00  9.86D-01
                    CP:  1.63D+00  3.00D+00  3.00D+00  3.00D+00  2.76D+00
                    CP:  1.25D+00  1.27D+00  1.29D+00
 E= -2905.10562566655     Delta-E=       -0.000000011615 Rises=F Damp=F
 DIIS: error= 4.36D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10562566655     IErMin=14 ErrMin= 4.36D-06
 ErrMax= 4.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-09 BMatP= 6.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-04-0.603D-03 0.750D-03 0.654D-02 0.603D-02-0.617D-02
 Coeff-Com: -0.578D-01-0.514D-01 0.129D+00 0.573D-01-0.244D+00-0.444D+00
 Coeff-Com:  0.347D+00 0.126D+01
 Coeff:      0.130D-04-0.603D-03 0.750D-03 0.654D-02 0.603D-02-0.617D-02
 Coeff:     -0.578D-01-0.514D-01 0.129D+00 0.573D-01-0.244D+00-0.444D+00
 Coeff:      0.347D+00 0.126D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.32D-07 MaxDP=4.54D-05 DE=-1.16D-08 OVMax= 9.36D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.75D-07    CP:  9.43D-01  1.10D+00  1.02D+00  1.03D+00  9.86D-01
                    CP:  1.62D+00  3.00D+00  3.00D+00  3.00D+00  2.76D+00
                    CP:  1.26D+00  1.36D+00  1.67D+00  1.83D+00
 E= -2905.10562567905     Delta-E=       -0.000000012501 Rises=F Damp=F
 DIIS: error= 3.35D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10562567905     IErMin=15 ErrMin= 3.35D-06
 ErrMax= 3.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-09 BMatP= 4.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.314D-04-0.708D-03 0.353D-03 0.487D-02 0.632D-02 0.715D-02
 Coeff-Com: -0.287D-01-0.818D-01 0.605D-01 0.101D+00 0.304D-01-0.355D+00
 Coeff-Com: -0.972D+00 0.746D+00 0.148D+01
 Coeff:      0.314D-04-0.708D-03 0.353D-03 0.487D-02 0.632D-02 0.715D-02
 Coeff:     -0.287D-01-0.818D-01 0.605D-01 0.101D+00 0.304D-01-0.355D+00
 Coeff:     -0.972D+00 0.746D+00 0.148D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.04D-07 MaxDP=6.34D-05 DE=-1.25D-08 OVMax= 1.60D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.87D-07    CP:  9.43D-01  1.10D+00  1.02D+00  1.03D+00  9.86D-01
                    CP:  1.61D+00  3.00D+00  3.00D+00  3.00D+00  2.76D+00
                    CP:  1.26D+00  1.42D+00  2.07D+00  3.00D+00  2.27D+00
 E= -2905.10562569228     Delta-E=       -0.000000013232 Rises=F Damp=F
 DIIS: error= 1.67D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10562569228     IErMin=16 ErrMin= 1.67D-06
 ErrMax= 1.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-10 BMatP= 2.87D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.578D-05 0.323D-03-0.455D-03-0.366D-02-0.382D-02 0.610D-02
 Coeff-Com:  0.340D-01 0.224D-01-0.774D-01-0.218D-01 0.163D+00 0.225D+00
 Coeff-Com: -0.412D+00-0.689D+00 0.326D+00 0.143D+01
 Coeff:     -0.578D-05 0.323D-03-0.455D-03-0.366D-02-0.382D-02 0.610D-02
 Coeff:      0.340D-01 0.224D-01-0.774D-01-0.218D-01 0.163D+00 0.225D+00
 Coeff:     -0.412D+00-0.689D+00 0.326D+00 0.143D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.08D-07 MaxDP=5.35D-05 DE=-1.32D-08 OVMax= 1.30D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.43D-07    CP:  9.43D-01  1.10D+00  1.02D+00  1.03D+00  9.86D-01
                    CP:  1.61D+00  3.00D+00  3.00D+00  3.00D+00  2.76D+00
                    CP:  1.25D+00  1.43D+00  2.27D+00  3.00D+00  3.00D+00
                    CP:  2.36D+00
 E= -2905.10562569667     Delta-E=       -0.000000004386 Rises=F Damp=F
 DIIS: error= 3.96D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10562569667     IErMin=17 ErrMin= 3.96D-07
 ErrMax= 3.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 9.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.750D-05 0.250D-03-0.242D-03-0.227D-02-0.264D-02 0.118D-02
 Coeff-Com:  0.183D-01 0.235D-01-0.413D-01-0.267D-01 0.597D-01 0.156D+00
 Coeff-Com:  0.299D-01-0.418D+00-0.167D+00 0.570D+00 0.800D+00
 Coeff:     -0.750D-05 0.250D-03-0.242D-03-0.227D-02-0.264D-02 0.118D-02
 Coeff:      0.183D-01 0.235D-01-0.413D-01-0.267D-01 0.597D-01 0.156D+00
 Coeff:      0.299D-01-0.418D+00-0.167D+00 0.570D+00 0.800D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.07D-07 MaxDP=1.41D-05 DE=-4.39D-09 OVMax= 2.93D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.06D-08    CP:  9.43D-01  1.10D+00  1.02D+00  1.03D+00  9.86D-01
                    CP:  1.61D+00  3.00D+00  3.00D+00  3.00D+00  2.76D+00
                    CP:  1.25D+00  1.44D+00  2.28D+00  3.00D+00  3.00D+00
                    CP:  2.69D+00  1.27D+00
 E= -2905.10562569700     Delta-E=       -0.000000000335 Rises=F Damp=F
 DIIS: error= 1.10D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10562569700     IErMin=18 ErrMin= 1.10D-07
 ErrMax= 1.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-11 BMatP= 1.78D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.344D-06-0.192D-04 0.431D-04 0.341D-03 0.186D-03-0.844D-03
 Coeff-Com: -0.406D-02 0.142D-03 0.852D-02-0.619D-03-0.247D-01-0.194D-01
 Coeff-Com:  0.111D+00 0.724D-01-0.126D+00-0.221D+00 0.178D+00 0.103D+01
 Coeff:     -0.344D-06-0.192D-04 0.431D-04 0.341D-03 0.186D-03-0.844D-03
 Coeff:     -0.406D-02 0.142D-03 0.852D-02-0.619D-03-0.247D-01-0.194D-01
 Coeff:      0.111D+00 0.724D-01-0.126D+00-0.221D+00 0.178D+00 0.103D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.10D-08 MaxDP=3.09D-06 DE=-3.35D-10 OVMax= 8.46D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.46D-08    CP:  9.43D-01  1.10D+00  1.02D+00  1.03D+00  9.85D-01
                    CP:  1.61D+00  3.00D+00  3.00D+00  3.00D+00  2.76D+00
                    CP:  1.25D+00  1.44D+00  2.29D+00  3.00D+00  3.00D+00
                    CP:  2.81D+00  1.32D+00  1.25D+00
 E= -2905.10562569697     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 6.15D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2905.10562569700     IErMin=19 ErrMin= 6.15D-08
 ErrMax= 6.15D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-12 BMatP= 3.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.663D-06-0.270D-04 0.274D-04 0.272D-03 0.196D-03-0.296D-04
 Coeff-Com: -0.250D-02-0.218D-02 0.490D-02 0.298D-02-0.893D-02-0.195D-01
 Coeff-Com:  0.803D-02 0.541D-01 0.841D-02-0.873D-01-0.841D-01 0.638D-01
 Coeff-Com:  0.106D+01
 Coeff:      0.663D-06-0.270D-04 0.274D-04 0.272D-03 0.196D-03-0.296D-04
 Coeff:     -0.250D-02-0.218D-02 0.490D-02 0.298D-02-0.893D-02-0.195D-01
 Coeff:      0.803D-02 0.541D-01 0.841D-02-0.873D-01-0.841D-01 0.638D-01
 Coeff:      0.106D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.89D-08 MaxDP=3.33D-06 DE= 3.64D-11 OVMax= 1.76D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.20D-08    CP:  9.43D-01  1.10D+00  1.02D+00  1.03D+00  9.85D-01
                    CP:  1.61D+00  3.00D+00  3.00D+00  3.00D+00  2.76D+00
                    CP:  1.25D+00  1.44D+00  2.29D+00  3.00D+00  3.00D+00
                    CP:  2.83D+00  1.35D+00  1.32D+00  1.27D+00
 E= -2905.10562569695     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 5.39D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10562569700     IErMin=20 ErrMin= 5.39D-08
 ErrMax= 5.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-12 BMatP= 5.42D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.232D-06-0.289D-05-0.729D-06 0.248D-05 0.204D-04 0.129D-03
 Coeff-Com:  0.238D-03-0.579D-03-0.529D-03 0.913D-03 0.268D-02-0.112D-02
 Coeff-Com: -0.215D-01-0.252D-02 0.296D-01 0.267D-01-0.560D-01-0.207D+00
 Coeff-Com:  0.259D+00 0.971D+00
 Coeff:      0.232D-06-0.289D-05-0.729D-06 0.248D-05 0.204D-04 0.129D-03
 Coeff:      0.238D-03-0.579D-03-0.529D-03 0.913D-03 0.268D-02-0.112D-02
 Coeff:     -0.215D-01-0.252D-02 0.296D-01 0.267D-01-0.560D-01-0.207D+00
 Coeff:      0.259D+00 0.971D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.73D-09 MaxDP=1.38D-06 DE= 1.55D-11 OVMax= 1.17D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10562569710     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 4.78D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10562569710     IErMin=20 ErrMin= 4.78D-08
 ErrMax= 4.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-13 BMatP= 1.73D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.480D-05-0.561D-05-0.600D-04-0.208D-04-0.217D-04 0.625D-03
 Coeff-Com:  0.386D-03-0.110D-02-0.629D-03 0.229D-02 0.443D-02-0.324D-02
 Coeff-Com: -0.134D-01-0.451D-03 0.238D-01 0.188D-01-0.238D-01-0.277D+00
 Coeff-Com:  0.362D-01 0.123D+01
 Coeff:      0.480D-05-0.561D-05-0.600D-04-0.208D-04-0.217D-04 0.625D-03
 Coeff:      0.386D-03-0.110D-02-0.629D-03 0.229D-02 0.443D-02-0.324D-02
 Coeff:     -0.134D-01-0.451D-03 0.238D-01 0.188D-01-0.238D-01-0.277D+00
 Coeff:      0.362D-01 0.123D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.36D-08 MaxDP=2.27D-06 DE=-1.46D-10 OVMax= 1.16D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.35D-08    CP:  1.00D+00
 E= -2905.10562569709     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 4.00D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10562569710     IErMin=20 ErrMin= 4.00D-08
 ErrMax= 4.00D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-13 BMatP= 8.28D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.866D-06 0.103D-04-0.172D-04-0.355D-04-0.266D-03 0.254D-03
 Coeff-Com:  0.404D-03-0.286D-03-0.161D-02-0.478D-03 0.113D-01 0.449D-02
 Coeff-Com: -0.144D-01-0.191D-01 0.196D-01 0.105D+00-0.284D-01-0.509D+00
 Coeff-Com: -0.408D+00 0.184D+01
 Coeff:      0.866D-06 0.103D-04-0.172D-04-0.355D-04-0.266D-03 0.254D-03
 Coeff:      0.404D-03-0.286D-03-0.161D-02-0.478D-03 0.113D-01 0.449D-02
 Coeff:     -0.144D-01-0.191D-01 0.196D-01 0.105D+00-0.284D-01-0.509D+00
 Coeff:     -0.408D+00 0.184D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.73D-09 MaxDP=1.11D-06 DE= 2.73D-12 OVMax= 1.64D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.25D-09    CP:  1.00D+00  1.48D+00
 E= -2905.10562569709     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 2.90D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10562569710     IErMin=20 ErrMin= 2.90D-08
 ErrMax= 2.90D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-13 BMatP= 4.86D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.540D-05-0.195D-04 0.233D-04-0.109D-03 0.196D-04 0.119D-03
 Coeff-Com:  0.135D-03-0.584D-03-0.140D-02 0.521D-03 0.438D-02 0.170D-02
 Coeff-Com: -0.842D-02-0.113D-01-0.166D-02 0.167D+00 0.385D-01-0.711D+00
 Coeff-Com: -0.253D+00 0.178D+01
 Coeff:      0.540D-05-0.195D-04 0.233D-04-0.109D-03 0.196D-04 0.119D-03
 Coeff:      0.135D-03-0.584D-03-0.140D-02 0.521D-03 0.438D-02 0.170D-02
 Coeff:     -0.842D-02-0.113D-01-0.166D-02 0.167D+00 0.385D-01-0.711D+00
 Coeff:     -0.253D+00 0.178D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.91D-09 MaxDP=1.38D-06 DE= 7.28D-12 OVMax= 1.77D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.03D-09    CP:  1.00D+00  1.38D+00  2.38D+00
 E= -2905.10562569703     Delta-E=        0.000000000061 Rises=F Damp=F
 DIIS: error= 1.64D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10562569710     IErMin=20 ErrMin= 1.64D-08
 ErrMax= 1.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 2.53D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.581D-05 0.819D-05 0.712D-04-0.103D-03-0.105D-03 0.166D-03
 Coeff-Com:  0.450D-03-0.357D-03-0.487D-02-0.707D-03 0.716D-02 0.618D-02
 Coeff-Com: -0.118D-01-0.470D-01 0.580D-01 0.253D+00 0.618D-02-0.988D+00
 Coeff-Com:  0.473D+00 0.125D+01
 Coeff:      0.581D-05 0.819D-05 0.712D-04-0.103D-03-0.105D-03 0.166D-03
 Coeff:      0.450D-03-0.357D-03-0.487D-02-0.707D-03 0.716D-02 0.618D-02
 Coeff:     -0.118D-01-0.470D-01 0.580D-01 0.253D+00 0.618D-02-0.988D+00
 Coeff:      0.473D+00 0.125D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.96D-09 MaxDP=4.81D-07 DE= 6.09D-11 OVMax= 1.21D-06

 Error on total polarization charges =  0.01721
 SCF Done:  E(UBHandHLYP) =  -2905.10562570     A.U. after   24 cycles
            NFock= 24  Conv=0.40D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900721620658D+03 PE=-1.116902315946D+04 EE= 3.215831603496D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Sat Jul 24 14:26:13 2021, MaxMem=  4294967296 cpu:     10892.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.95101662D+02


 **** Warning!!: The largest beta MO coefficient is  0.94445622D+02

 Leave Link  801 at Sat Jul 24 14:26:13 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sat Jul 24 14:26:15 2021, MaxMem=  4294967296 cpu:        30.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 14:26:15 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 14:40:30 2021, MaxMem=  4294967296 cpu:     13617.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 2.71D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.46D+01 4.98D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.32D-01 1.64D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.67D-03 7.32D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.70D-05 6.69D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.60D-07 4.56D-05.
    107 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.77D-09 3.99D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.24D-11 4.34D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.08D-13 4.15D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.42D-15 4.35D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.73D-16 1.27D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   871 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.02 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 16:06:25 2021, MaxMem=  4294967296 cpu:     82102.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     265
 Leave Link  701 at Sat Jul 24 16:06:45 2021, MaxMem=  4294967296 cpu:       318.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 16:06:45 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 16:16:33 2021, MaxMem=  4294967296 cpu:      9367.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.62932189D-01-3.30212507D+00 2.29241575D-01
 Polarizability= 2.41468828D+02-4.41487662D+00 2.16576802D+02
                -6.76076321D+00-2.22459320D+00 1.93014827D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000021920    0.000146197    0.000022277
      2        6           0.000010969    0.000112307   -0.000137488
      3        6          -0.000005220   -0.000001278   -0.000028487
      4        1          -0.000018715    0.000050340    0.000007182
      5        1          -0.000000550    0.000003240    0.000023175
      6        1           0.000010207   -0.000011170    0.000017794
      7        6           0.000023580   -0.000075298    0.000164387
      8        1          -0.000105580   -0.000009368   -0.000090913
      9        1           0.000002772    0.000002977   -0.000015138
     10        1          -0.000009845   -0.000000067   -0.000016541
     11        6           0.000647241    0.000213742   -0.000038924
     12        8           0.000105736   -0.000655741   -0.000050038
     13        7          -0.000033551   -0.000224732   -0.000384954
     14        1          -0.000032417    0.000354409    0.000170413
     15        1          -0.000068352   -0.000221587    0.000115294
     16       29          -0.000298819    0.000428518    0.000339707
     17        1           0.000055476   -0.000008782    0.000050729
     18        1          -0.000075068   -0.000090508    0.000057630
     19        1           0.000045721   -0.000076249    0.000009636
     20        6          -0.000015259    0.000010713   -0.000014754
     21        6           0.000057099    0.000094421   -0.000148832
     22        1          -0.000036026    0.000030317    0.000019845
     23        6           0.000011283   -0.000045046   -0.000063367
     24        1           0.000017255   -0.000033363    0.000002862
     25        8          -0.000139119    0.000127879    0.000089195
     26        6           0.000187501   -0.000079681   -0.000063763
     27        1          -0.000000488    0.000004019    0.000017565
     28        7          -0.000181309    0.000861127   -0.000394184
     29        6           0.000388344   -0.000061704    0.000029866
     30        8           0.000157669   -0.000277752   -0.000261702
     31        1           0.000013277   -0.000021323   -0.000035696
     32        1          -0.000003008    0.000013011   -0.000015520
     33       17          -0.000064192    0.000020907   -0.000016490
     34        1          -0.000130651   -0.000071449    0.000079774
     35        1          -0.000165257   -0.000277828    0.000077373
     36        8          -0.000268701    0.000156384   -0.000009066
     37        1           0.000074419    0.000009343    0.000115943
     38        1          -0.000175800    0.000090974   -0.000091982
     39        1           0.000098078   -0.000451097    0.000053847
     40        1          -0.000100619   -0.000036800    0.000413343
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000861127 RMS     0.000181710
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 16:16:35 2021, MaxMem=  4294967296 cpu:        18.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002032434 RMS     0.000330834
 Search for a local minimum.
 Step number  11 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .33083D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -6.07D-04 DEPred=-7.53D-04 R= 8.06D-01
 TightC=F SS=  1.41D+00  RLast= 3.38D-01 DXNew= 1.0091D+00 1.0138D+00
 Trust test= 8.06D-01 RLast= 3.38D-01 DXMaxT set to 1.01D+00
 ITU=  1  0  0  1  1  0 -1  1  1 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00024   0.00127   0.00142   0.00192   0.00207
     Eigenvalues ---    0.00227   0.00258   0.00287   0.00341   0.00725
     Eigenvalues ---    0.00952   0.01147   0.01927   0.01968   0.02057
     Eigenvalues ---    0.02369   0.03613   0.03660   0.03788   0.03823
     Eigenvalues ---    0.03900   0.04098   0.04222   0.04364   0.04454
     Eigenvalues ---    0.04578   0.04672   0.04739   0.04757   0.04793
     Eigenvalues ---    0.04812   0.04874   0.04882   0.04927   0.05004
     Eigenvalues ---    0.05050   0.05130   0.05377   0.05452   0.05908
     Eigenvalues ---    0.05927   0.06195   0.06386   0.06990   0.07996
     Eigenvalues ---    0.08765   0.09419   0.09771   0.11058   0.11254
     Eigenvalues ---    0.12635   0.12680   0.12968   0.13131   0.13486
     Eigenvalues ---    0.13761   0.14162   0.14669   0.14933   0.15263
     Eigenvalues ---    0.15577   0.15925   0.15977   0.16069   0.17135
     Eigenvalues ---    0.18553   0.19149   0.19236   0.19809   0.20168
     Eigenvalues ---    0.20601   0.21657   0.25561   0.25782   0.25945
     Eigenvalues ---    0.27191   0.28536   0.30200   0.30607   0.31659
     Eigenvalues ---    0.31873   0.32503   0.34271   0.34558   0.34888
     Eigenvalues ---    0.34905   0.34925   0.35006   0.35015   0.35184
     Eigenvalues ---    0.35308   0.35529   0.35628   0.35657   0.35913
     Eigenvalues ---    0.36164   0.36307   0.36362   0.36484   0.38237
     Eigenvalues ---    0.39940   0.43397   0.46846   0.46987   0.47549
     Eigenvalues ---    0.47787   0.48560   0.51889   0.55041   0.55243
     Eigenvalues ---    0.73903   0.85550   0.88793   1.47478
 Eigenvalue     1 is  -2.37D-04 should be greater than     0.000000 Eigenvector:
                          D98      D102       D99      D103      D100
   1                    0.25007   0.23936   0.23758   0.22688   0.21668
                          D95       D89      D101       D92       D96
   1                   -0.20849  -0.20547   0.20419  -0.19051  -0.18733
 RFO step:  Lambda=-4.12375120D-04 EMin=-2.36905007D-04
 Quintic linear search produced a step of -0.17998.
 Iteration  1 RMS(Cart)=  0.24172395 RMS(Int)=  0.01260527
 Iteration  2 RMS(Cart)=  0.03367389 RMS(Int)=  0.00028906
 Iteration  3 RMS(Cart)=  0.00051051 RMS(Int)=  0.00017032
 Iteration  4 RMS(Cart)=  0.00000020 RMS(Int)=  0.00017032
 ITry= 1 IFail=0 DXMaxC= 8.68D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91622   0.00016  -0.00001  -0.00076  -0.00077   2.91546
    R2        2.86221  -0.00002   0.00032   0.00016   0.00048   2.86269
    R3        2.78475  -0.00043  -0.00017   0.00278   0.00261   2.78736
    R4        2.05344   0.00002   0.00012  -0.00009   0.00003   2.05348
    R5        2.88090   0.00003   0.00018   0.00058   0.00076   2.88166
    R6        2.88373  -0.00004  -0.00003  -0.00066  -0.00069   2.88304
    R7        2.05568   0.00011   0.00007   0.00002   0.00009   2.05577
    R8        2.05252   0.00002  -0.00001  -0.00002  -0.00003   2.05249
    R9        2.05114  -0.00001  -0.00002  -0.00002  -0.00004   2.05110
   R10        2.04695  -0.00002   0.00003  -0.00023  -0.00021   2.04675
   R11        2.05408  -0.00008  -0.00007  -0.00040  -0.00046   2.05362
   R12        2.05254   0.00001   0.00004   0.00021   0.00025   2.05279
   R13        2.04982   0.00001   0.00002   0.00000   0.00002   2.04984
   R14        2.28115  -0.00002   0.00043   0.00046   0.00089   2.28204
   R15        2.47060   0.00019  -0.00040  -0.00096  -0.00136   2.46924
   R16        1.90550  -0.00004  -0.00011   0.00045   0.00034   1.90584
   R17        1.90952   0.00005  -0.00014   0.00067   0.00053   1.91004
   R18        3.82333   0.00019   0.00009  -0.00143  -0.00136   3.82197
   R19        3.83214   0.00032  -0.00082  -0.00342  -0.00422   3.82791
   R20        4.32148   0.00001  -0.00212   0.00190  -0.00021   4.32127
   R21        2.05705   0.00005  -0.00002  -0.00167  -0.00169   2.05536
   R22        2.04840   0.00008   0.00002   0.00084   0.00086   2.04926
   R23        2.05518  -0.00008  -0.00004   0.00034   0.00030   2.05548
   R24        2.88732  -0.00009  -0.00006  -0.00287  -0.00293   2.88440
   R25        2.04933   0.00000   0.00000   0.00046   0.00046   2.04979
   R26        2.88685   0.00004   0.00014   0.00025   0.00039   2.88724
   R27        2.91950   0.00005   0.00018  -0.00508  -0.00490   2.91460
   R28        2.05521   0.00002   0.00000   0.00024   0.00024   2.05545
   R29        2.04146   0.00002   0.00000   0.00312   0.00312   2.04458
   R30        2.05022  -0.00001   0.00003   0.00008   0.00011   2.05033
   R31        2.44877  -0.00016  -0.00001  -0.00029  -0.00030   2.44847
   R32        1.81681   0.00002   0.00000   0.00008   0.00008   1.81689
   R33        2.78633   0.00067  -0.00033  -0.00257  -0.00290   2.78343
   R34        2.86391   0.00008  -0.00040   0.00051   0.00011   2.86402
   R35        2.05688   0.00017   0.00001   0.00067   0.00068   2.05756
   R36        1.90789   0.00024  -0.00011   0.00126   0.00115   1.90904
   R37        1.90437   0.00000   0.00011  -0.00018  -0.00007   1.90430
   R38        2.29898  -0.00014  -0.00007  -0.00019  -0.00025   2.29873
   R39        1.81484  -0.00001   0.00006   0.00019   0.00025   1.81510
    A1        2.02044   0.00047   0.00007   0.00327   0.00333   2.02377
    A2        1.95810   0.00117   0.00124   0.00458   0.00582   1.96391
    A3        1.89856  -0.00056  -0.00004  -0.00457  -0.00460   1.89396
    A4        1.88093  -0.00157  -0.00215   0.00084  -0.00133   1.87960
    A5        1.82817   0.00046   0.00122  -0.00111   0.00011   1.82827
    A6        1.86769  -0.00005  -0.00037  -0.00402  -0.00439   1.86330
    A7        1.97356  -0.00017  -0.00068  -0.00067  -0.00135   1.97220
    A8        1.96688   0.00024   0.00080   0.00245   0.00325   1.97013
    A9        1.81244   0.00000   0.00013  -0.00070  -0.00057   1.81187
   A10        1.94944  -0.00006  -0.00026  -0.00137  -0.00163   1.94781
   A11        1.86676   0.00003  -0.00006  -0.00082  -0.00089   1.86587
   A12        1.88438  -0.00005   0.00009   0.00110   0.00118   1.88557
   A13        1.94047   0.00005   0.00007   0.00118   0.00125   1.94172
   A14        1.90841   0.00001   0.00003  -0.00053  -0.00050   1.90791
   A15        1.95276  -0.00002   0.00000   0.00006   0.00006   1.95282
   A16        1.88230  -0.00002   0.00006  -0.00022  -0.00016   1.88213
   A17        1.89153  -0.00003  -0.00014  -0.00048  -0.00062   1.89091
   A18        1.88627   0.00001  -0.00003  -0.00005  -0.00007   1.88620
   A19        1.96667   0.00015   0.00033   0.00053   0.00087   1.96754
   A20        1.94276  -0.00001   0.00010  -0.00009   0.00001   1.94277
   A21        1.91607  -0.00002  -0.00024  -0.00041  -0.00064   1.91543
   A22        1.88626  -0.00005   0.00027   0.00036   0.00063   1.88689
   A23        1.86927  -0.00007  -0.00030  -0.00010  -0.00040   1.86887
   A24        1.87929  -0.00001  -0.00020  -0.00032  -0.00053   1.87876
   A25        2.14865  -0.00080  -0.00106  -0.00205  -0.00311   2.14554
   A26        1.99156   0.00038   0.00071   0.00274   0.00346   1.99502
   A27        2.14225   0.00042   0.00036  -0.00072  -0.00036   2.14189
   A28        1.90495   0.00090   0.00092  -0.00351  -0.00247   1.90248
   A29        1.91857   0.00043  -0.00014   0.00582   0.00596   1.92453
   A30        1.99714  -0.00203  -0.00680  -0.01621  -0.02286   1.97428
   A31        1.85361  -0.00041   0.00025   0.00150   0.00142   1.85503
   A32        1.93157   0.00041   0.00328  -0.00540  -0.00252   1.92905
   A33        1.85213   0.00080   0.00293   0.01975   0.02256   1.87470
   A34        1.67322  -0.00036  -0.00166  -0.00610  -0.00778   1.66543
   A35        1.66706  -0.00015   0.00094   0.01100   0.01184   1.67890
   A36        1.89044   0.00007   0.00021   0.00246   0.00269   1.89312
   A37        1.97828  -0.00015  -0.00020  -0.00808  -0.00828   1.97000
   A38        1.86951   0.00004  -0.00024   0.00139   0.00114   1.87065
   A39        1.93775   0.00001   0.00067   0.00527   0.00595   1.94370
   A40        1.87953  -0.00001  -0.00014  -0.00139  -0.00154   1.87799
   A41        1.90467   0.00005  -0.00032   0.00047   0.00014   1.90480
   A42        1.89186  -0.00008  -0.00050  -0.00357  -0.00416   1.88770
   A43        1.90231  -0.00001  -0.00001   0.00334   0.00331   1.90562
   A44        1.88394   0.00006  -0.00061   0.00695   0.00628   1.89021
   A45        1.89975   0.00015   0.00033   0.00856   0.00899   1.90874
   A46        1.93089  -0.00008   0.00121   0.01270   0.01395   1.94484
   A47        1.95393  -0.00004  -0.00046  -0.02754  -0.02801   1.92591
   A48        1.92626  -0.00007  -0.00005  -0.00478  -0.00484   1.92142
   A49        1.97142   0.00000  -0.00009  -0.00520  -0.00530   1.96612
   A50        1.90633   0.00003   0.00006   0.00925   0.00933   1.91565
   A51        1.89214   0.00003   0.00002   0.00045   0.00044   1.89258
   A52        1.87925   0.00001   0.00013   0.00090   0.00104   1.88028
   A53        1.88583  -0.00001  -0.00007  -0.00033  -0.00039   1.88544
   A54        1.92721   0.00007  -0.00001   0.00382   0.00381   1.93102
   A55        1.99918  -0.00030   0.00089   0.02846   0.02938   2.02856
   A56        2.02318  -0.00067  -0.00149  -0.00059  -0.00211   2.02107
   A57        1.89010   0.00027   0.00080  -0.00398  -0.00310   1.88700
   A58        1.84574   0.00100   0.00094  -0.01078  -0.00999   1.83575
   A59        1.86762  -0.00025  -0.00088  -0.01315  -0.01409   1.85353
   A60        1.82475  -0.00002  -0.00038  -0.00382  -0.00432   1.82043
   A61        1.98354   0.00148  -0.00204  -0.03367  -0.03549   1.94805
   A62        1.84510  -0.00036   0.00405   0.02759   0.03132   1.87642
   A63        1.92615  -0.00064  -0.00267   0.00871   0.00551   1.93166
   A64        1.93216  -0.00057   0.00146  -0.00233   0.00005   1.93221
   A65        1.92240  -0.00034  -0.00079   0.00150   0.00058   1.92297
   A66        1.84842   0.00035   0.00026   0.00147   0.00117   1.84959
   A67        2.03510  -0.00031  -0.00011   0.00141   0.00128   2.03638
   A68        2.12732  -0.00029  -0.00011   0.00837   0.00824   2.13556
   A69        2.12016   0.00060   0.00021  -0.00938  -0.00919   2.11097
   A70        1.91989  -0.00017   0.00003  -0.00101  -0.00098   1.91891
   A71        3.34028  -0.00051  -0.00071   0.00490   0.00406   3.34433
   A72        3.12985   0.00093   0.01684   0.04586   0.06274   3.19258
    D1       -1.36494  -0.00038   0.00048   0.01630   0.01679  -1.34814
    D2        0.86659  -0.00040   0.00023   0.01594   0.01618   0.88277
    D3        2.90127  -0.00034   0.00081   0.01801   0.01883   2.92010
    D4        2.74964   0.00040   0.00232   0.00850   0.01082   2.76046
    D5       -1.30202   0.00037   0.00207   0.00814   0.01020  -1.29181
    D6        0.73267   0.00044   0.00265   0.01022   0.01285   0.74552
    D7        0.68681   0.00010   0.00206   0.01366   0.01572   0.70253
    D8        2.91834   0.00008   0.00181   0.01330   0.01510   2.93345
    D9       -1.33016   0.00015   0.00238   0.01537   0.01775  -1.31241
   D10       -2.37183  -0.00002   0.00012  -0.01424  -0.01412  -2.38595
   D11        0.80942  -0.00007  -0.00009  -0.01365  -0.01373   0.79569
   D12       -0.16371   0.00060   0.00005  -0.00491  -0.00487  -0.16858
   D13        3.01755   0.00054  -0.00016  -0.00432  -0.00448   3.01306
   D14        1.82081   0.00008  -0.00074  -0.00963  -0.01036   1.81045
   D15       -1.28112   0.00003  -0.00094  -0.00904  -0.00998  -1.29110
   D16       -1.37269   0.00001   0.01566   0.00659   0.02239  -1.35030
   D17        0.65377   0.00028   0.01641   0.00966   0.02605   0.67982
   D18        2.73551   0.00025   0.01559   0.02842   0.04389   2.77940
   D19        2.66630  -0.00024   0.01632  -0.00171   0.01475   2.68105
   D20       -1.59043   0.00002   0.01708   0.00136   0.01842  -1.57201
   D21        0.49131   0.00000   0.01625   0.02012   0.03626   0.52757
   D22        0.70834  -0.00002   0.01609   0.00107   0.01730   0.72564
   D23        2.73479   0.00024   0.01684   0.00414   0.02096   2.75576
   D24       -1.46665   0.00022   0.01602   0.02291   0.03880  -1.42784
   D25       -0.91000   0.00009   0.00088   0.00952   0.01040  -0.89960
   D26       -2.98645   0.00007   0.00074   0.00940   0.01015  -2.97631
   D27        1.20766   0.00007   0.00075   0.00978   0.01053   1.21819
   D28        3.13259  -0.00005   0.00057   0.00789   0.00847   3.14105
   D29        1.05613  -0.00006   0.00044   0.00778   0.00822   1.06435
   D30       -1.03294  -0.00007   0.00045   0.00815   0.00860  -1.02434
   D31        1.07433   0.00002   0.00065   0.00783   0.00848   1.08281
   D32       -1.00213   0.00001   0.00051   0.00772   0.00823  -0.99390
   D33       -3.09120   0.00001   0.00052   0.00809   0.00861  -3.08259
   D34        0.91378   0.00009   0.00355   0.00874   0.01230   0.92608
   D35       -1.20856   0.00005   0.00289   0.00796   0.01085  -1.19771
   D36        2.99555   0.00008   0.00323   0.00868   0.01191   3.00747
   D37       -3.12526   0.00001   0.00307   0.00871   0.01179  -3.11347
   D38        1.03559  -0.00003   0.00241   0.00793   0.01034   1.04593
   D39       -1.04348   0.00000   0.00275   0.00865   0.01140  -1.03208
   D40       -1.07759  -0.00002   0.00291   0.00760   0.01050  -1.06709
   D41        3.08326  -0.00006   0.00224   0.00682   0.00906   3.09231
   D42        1.00418  -0.00003   0.00258   0.00754   0.01012   1.01430
   D43        3.09857  -0.00007  -0.00012  -0.00458  -0.00470   3.09387
   D44       -0.00353  -0.00009  -0.00029  -0.00396  -0.00425  -0.00777
   D45        1.35196   0.00013  -0.00472   0.01220   0.00811   1.36007
   D46       -0.80884   0.00014  -0.00336   0.03349   0.03016  -0.77868
   D47       -2.81253  -0.00001  -0.00702   0.02354   0.01719  -2.79534
   D48       -1.80231  -0.00001   0.00581   0.10054   0.10571  -1.69660
   D49        2.38479  -0.00028  -0.00125   0.10035   0.09942   2.48422
   D50        0.33376   0.00006  -0.00227   0.07433   0.07166   0.40542
   D51        2.24286   0.00051   0.00991   0.12794   0.13763   2.38049
   D52        0.14678   0.00024   0.00284   0.12775   0.13134   0.27812
   D53       -1.90425   0.00059   0.00183   0.10173   0.10358  -1.80067
   D54        0.26484   0.00007   0.00218   0.10532   0.10669   0.37152
   D55       -1.83125  -0.00019  -0.00489   0.10513   0.10040  -1.73085
   D56        2.40090   0.00015  -0.00590   0.07912   0.07264   2.47354
   D57        3.08370   0.00003   0.00852   0.08246   0.09155  -3.10794
   D58        0.96115   0.00010   0.00514   0.08660   0.09195   1.05310
   D59       -1.03003   0.00018   0.00399   0.06607   0.07061  -0.95943
   D60       -0.94598   0.00001  -0.00030   0.02154   0.02124  -0.92475
   D61       -3.01283  -0.00002  -0.00019   0.01475   0.01458  -2.99825
   D62        1.11648  -0.00001  -0.00064   0.03517   0.03450   1.15098
   D63       -3.07842   0.00002  -0.00093   0.02022   0.01930  -3.05912
   D64        1.13792  -0.00001  -0.00082   0.01343   0.01264   1.15056
   D65       -1.01595  -0.00001  -0.00127   0.03385   0.03256  -0.98340
   D66        1.13574   0.00000  -0.00096   0.01845   0.01750   1.15324
   D67       -0.93111  -0.00003  -0.00084   0.01166   0.01084  -0.92026
   D68       -3.08498  -0.00003  -0.00130   0.03208   0.03076  -3.05422
   D69       -3.12600   0.00001   0.00079   0.07970   0.08051  -3.04549
   D70        1.03590   0.00001   0.00086   0.08620   0.08706   1.12296
   D71       -1.06319   0.00000   0.00096   0.08358   0.08456  -0.97863
   D72       -1.06574  -0.00001   0.00037   0.08220   0.08260  -0.98315
   D73        3.09616  -0.00001   0.00044   0.08870   0.08915  -3.09788
   D74        0.99707  -0.00001   0.00054   0.08608   0.08664   1.08372
   D75        1.07431  -0.00003   0.00183   0.08598   0.08779   1.16211
   D76       -1.04697  -0.00003   0.00191   0.09248   0.09434  -0.95263
   D77        3.13713  -0.00004   0.00201   0.08986   0.09184  -3.05422
   D78        1.33838   0.00030   0.00477   0.15166   0.15647   1.49485
   D79       -0.81931  -0.00027   0.00396   0.14215   0.14609  -0.67322
   D80       -2.86234  -0.00002   0.00479   0.15023   0.15507  -2.70727
   D81       -0.72891   0.00040   0.00505   0.14453   0.14953  -0.57937
   D82       -2.88660  -0.00017   0.00424   0.13502   0.13916  -2.74744
   D83        1.35356   0.00009   0.00507   0.14310   0.14814   1.50169
   D84       -2.85115   0.00030   0.00408   0.14362   0.14775  -2.70339
   D85        1.27434  -0.00027   0.00327   0.13412   0.13738   1.41172
   D86       -0.76869  -0.00002   0.00411   0.14219   0.14636  -0.62233
   D87       -3.09635   0.00001   0.00166  -0.00336  -0.00175  -3.09810
   D88        0.00850   0.00000   0.00141   0.00862   0.01008   0.01858
   D89       -2.64546  -0.00007   0.00077  -0.21772  -0.21710  -2.86256
   D90       -0.57214   0.00006   0.00562  -0.20662  -0.20088  -0.77302
   D91        1.46624  -0.00007   0.00633  -0.20532  -0.19906   1.26719
   D92       -0.39555  -0.00036   0.00022  -0.20647  -0.20642  -0.60196
   D93        1.67777  -0.00023   0.00507  -0.19538  -0.19020   1.48757
   D94       -2.56703  -0.00035   0.00578  -0.19407  -0.18838  -2.75541
   D95        1.54271  -0.00005  -0.00017  -0.22101  -0.22123   1.32148
   D96       -2.66716   0.00008   0.00468  -0.20991  -0.20501  -2.87217
   D97       -0.62877  -0.00005   0.00539  -0.20861  -0.20319  -0.83196
   D98       -0.67282  -0.00004   0.00112   0.22896   0.23003  -0.44279
   D99        2.50536  -0.00001   0.00137   0.21663   0.21798   2.72334
   D100      -2.90851   0.00001   0.00025   0.20044   0.20071  -2.70779
   D101       0.26967   0.00004   0.00050   0.18811   0.18867   0.45834
   D102       1.40631  -0.00010   0.00101   0.22098   0.22198   1.62829
   D103      -1.69870  -0.00007   0.00127   0.20865   0.20993  -1.48877
         Item               Value     Threshold  Converged?
 Maximum Force            0.002032     0.000450     NO 
 RMS     Force            0.000331     0.000300     NO 
 Maximum Displacement     0.868204     0.001800     NO 
 RMS     Displacement     0.258394     0.001200     NO 
 Predicted change in Energy=-4.852919D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 16:16:35 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.852561   -0.234092    0.446001
      2          6           0       -4.025589   -0.908780   -0.294954
      3          6           0       -5.300909   -0.072956   -0.277590
      4          1           0       -5.556048    0.235051    0.732220
      5          1           0       -6.124318   -0.666349   -0.662259
      6          1           0       -5.210502    0.814417   -0.891987
      7          6           0       -3.660145   -1.346486   -1.710031
      8          1           0       -2.768669   -1.967227   -1.740539
      9          1           0       -3.497829   -0.490319   -2.358607
     10          1           0       -4.469926   -1.930930   -2.133487
     11          6           0       -2.151963    0.882926   -0.299834
     12          8           0       -0.950403    0.999953   -0.329273
     13          7           0       -1.824247   -1.200738    0.874724
     14          1           0       -2.151742   -1.686041    1.695918
     15          1           0       -1.688787   -1.906242    0.163716
     16         29           0       -0.026531   -0.343708    1.227187
     17          1           0        4.521623   -0.565501    0.273020
     18          1           0        4.275051    1.330283    1.821463
     19          1           0        3.956733    2.423667    0.476260
     20          6           0        4.465397    1.507786    0.768739
     21          6           0        4.050491    0.334656   -0.115218
     22          1           0        4.150399    1.527626   -1.911305
     23          6           0        4.536112    0.579654   -1.542980
     24          1           0        4.232198   -0.202142   -2.226382
     25          8           0        2.820458   -1.962187   -1.228555
     26          6           0        2.522179    0.127959   -0.096639
     27          1           0        5.531492    1.675534    0.659744
     28          7           0        1.837488    0.446958    1.167859
     29          6           0        2.039611   -1.259300   -0.470266
     30          8           0        0.958665   -1.668798   -0.091341
     31          1           0        2.414609   -2.807172   -1.442290
     32          1           0        5.619553    0.635737   -1.557356
     33         17           0       -0.589296    0.504567    3.274821
     34          1           0       -4.224777   -1.802109    0.293042
     35          1           0       -3.237673    0.234282    1.347739
     36          8           0       -2.959055    1.737588   -0.870386
     37          1           0       -2.452178    2.439081   -1.286987
     38          1           0        2.083409    0.777896   -0.852009
     39          1           0        2.350264    0.075898    1.955209
     40          1           0        1.805124    1.444979    1.303461
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542794   0.000000
     3  C    2.558116   1.524908   0.000000
     4  H    2.758779   2.169272   1.086130   0.000000
     5  H    3.481305   2.144377   1.085397   1.754999   0.000000
     6  H    2.906796   2.174827   1.083092   1.758725   1.755136
     7  C    2.556968   1.525640   2.523068   3.472794   2.762709
     8  H    2.791371   2.188579   3.484355   4.328285   3.757041
     9  H    2.889264   2.170785   2.784946   3.783602   3.131618
    10  H    3.485525   2.149984   2.754443   3.752787   2.549646
    11  C    1.514871   2.592432   3.290906   3.615615   4.279159
    12  O    2.396271   3.619558   4.481150   4.787881   5.445809
    13  N    1.475005   2.509839   3.832350   4.001018   4.597663
    14  H    2.039999   2.842359   4.051423   4.025992   4.730976
    15  H    2.056731   2.581850   4.074692   4.456910   4.679050
    16  Cu   2.934060   4.316095   5.491514   5.581712   6.391956
    17  H    7.383654   8.572938   9.850275  10.119843  10.687422
    18  H    7.425767   8.853996   9.903238   9.951708  10.876686
    19  H    7.309656   8.684321   9.617970   9.764659  10.605282
    20  C    7.529330   8.892023   9.948583  10.102008  10.904893
    21  C    6.949141   8.173219   9.361688   9.644360  10.238555
    22  H    7.596182   8.683055   9.724100  10.142687  10.580333
    23  C    7.694849   8.779278   9.939522  10.351183  10.769074
    24  H    7.572084   8.510041   9.731116  10.234952  10.484245
    25  O    6.162272   6.989252   8.392267   8.879097   9.055877
    26  C    5.414182   6.632301   7.827759   8.121344   8.701308
    27  H    8.601436   9.946251  11.012571  11.180957  11.962024
    28  N    4.793898   6.193021   7.301804   7.409390   8.244946
    29  C    5.081726   6.077849   7.438265   7.834099   8.187686
    30  O    4.107622   5.045976   6.462482   6.836987   7.176315
    31  H    6.158690   6.811492   8.268113   8.804260   8.837695
    32  H    8.749100   9.849262  11.018010  11.414762  11.849690
    33  Cl   3.697324   5.152567   5.928950   5.586241   6.892613
    34  H    2.089271   1.087866   2.115101   2.472889   2.410562
    35  H    1.086655   2.150777   2.644434   2.398693   3.630970
    36  O    2.373128   2.910649   3.018900   3.401520   3.980090
    37  H    3.210827   3.829873   3.929947   4.309172   4.849598
    38  H    5.203148   6.362000   7.455338   7.820855   8.335984
    39  H    5.426158   6.832593   7.971700   8.001925   8.900596
    40  H    5.024793   6.487859   7.436367   7.481784   8.437879
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.782500   0.000000
     8  H    3.797385   1.086729   0.000000
     9  H    2.605103   1.086287   1.759244   0.000000
    10  H    3.102693   1.084728   1.746425   1.752430   0.000000
    11  C    3.116086   3.038675   3.252588   2.817038   4.080811
    12  O    4.301105   3.841220   3.755253   3.581688   4.922631
    13  N    4.318430   3.173755   2.884275   3.709448   4.072117
    14  H    4.722875   3.740463   3.502699   4.436313   4.483111
    15  H    4.573726   2.776779   2.189989   3.411683   3.607282
    16  Cu   5.718890   4.778699   4.354600   4.992927   5.792854
    17  H    9.898266   8.454807   7.692050   8.440541   9.407637
    18  H    9.879506   9.088668   8.554264   9.011395  10.136654
    19  H    9.407442   8.775577   8.332177   8.491070   9.837777
    20  C    9.841839   8.961898   8.408562   8.785539  10.004383
    21  C    9.305887   8.051309   7.378434   7.917734   9.044545
    22  H    9.443206   8.325000   7.753494   7.922599   9.290908
    23  C    9.771150   8.421196   7.738570   8.145814   9.368054
    24  H    9.590547   7.991572   7.236278   7.736527   8.872671
    25  O    8.504065   6.527566   5.612531   6.585147   7.346399
    26  C    7.803727   6.557297   5.923284   6.460593   7.568177
    27  H   10.887599   9.961658   9.376766   9.763708  10.992592
    28  N    7.352016   6.459308   5.958503   6.463749   7.505778
    29  C    7.552634   5.833681   5.023377   5.900882   6.752145
    30  O    6.698209   4.904839   4.086800   5.137085   5.805917
    31  H    8.459377   6.253633   5.259357   6.415946   6.974408
    32  H   10.851946   9.490275   8.784717   9.221532  10.426758
    33  Cl   6.230075   6.140461   6.001106   6.417544   7.088069
    34  H    3.036800   2.130423   2.506585   3.046390   2.442281
    35  H    3.040556   3.468035   3.821528   3.785463   4.280832
    36  O    2.433459   3.272315   3.810390   2.732884   4.163674
    37  H    3.225509   3.996082   4.440882   3.289855   4.887215
    38  H    7.294112   6.183657   5.645162   5.918482   7.205978
    39  H    8.112775   7.182073   6.635993   7.289019   8.201206
    40  H    7.378116   6.836854   6.467509   6.728850   7.911107
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207605   0.000000
    13  N    2.414258   2.656360   0.000000
    14  H    3.253094   3.571999   1.008529   0.000000
    15  H    2.865113   3.038786   1.010752   1.615691   0.000000
    16  Cu   2.890309   2.254225   2.022501   2.556968   2.517058
    17  H    6.852946   5.723327   6.405907   6.914771   6.354427
    18  H    6.782813   5.660402   6.671118   7.100538   6.985026
    19  H    6.347627   5.172604   6.834823   7.462622   7.121636
    20  C    6.732144   5.549272   6.848865   7.405858   7.063684
    21  C    6.229376   5.049494   6.152233   6.769869   6.167556
    22  H    6.536991   5.366512   7.134586   7.940825   7.084720
    23  C    6.809386   5.634854   7.033438   7.768605   6.916781
    24  H    6.756218   5.648311   6.877105   7.638133   6.608676
    25  O    5.803634   4.878768   5.155276   5.775082   4.719623
    26  C    4.739079   3.587940   4.647623   5.324415   4.683802
    27  H    7.783605   6.591626   7.901016   8.450203   8.075122
    28  N    4.273162   3.212404   4.026056   4.554392   4.356658
    29  C    4.710359   3.750238   4.091678   4.737288   3.836851
    30  O    4.028744   3.289891   2.982777   3.587370   2.670288
    31  H    5.981272   5.201568   5.090882   5.653038   4.497643
    32  H    7.876480   6.693667   8.043495   8.738849   7.926890
    33  Cl   3.919598   3.655858   3.192747   3.119766   4.086546
    34  H    3.443468   4.354348   2.542154   2.505794   2.541419
    35  H    2.077018   2.937724   2.069010   2.233409   2.895307
    36  O    1.306665   2.207169   3.600967   4.354183   3.995053
    37  H    1.867142   2.289899   4.279670   5.099473   4.644259
    38  H    4.272506   3.086516   4.708118   5.522628   4.739806
    39  H    5.099664   4.119119   4.497087   4.841459   4.842754
    40  H    4.306391   3.233697   4.511758   5.061037   4.973642
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.652455   0.000000
    18  H    4.653925   2.460177   0.000000
    19  H    4.908019   3.048857   1.762494   0.000000
    20  C    4.880126   2.132467   1.084420   1.087714   0.000000
    21  C    4.345612   1.087647   2.189163   2.173155   1.526356
    22  H    5.549664   3.047994   3.740059   2.557511   2.698566
    23  C    5.417023   2.146962   3.457033   2.795244   2.492083
    24  H    5.484885   2.542206   4.328420   3.778231   3.456731
    25  O    4.093348   2.664474   4.717924   4.840787   4.328478
    26  C    2.910483   2.148328   2.863086   2.767025   2.535528
    27  H    5.940619   2.488298   1.745690   1.753065   1.084701
    28  N    2.025645   3.005061   2.673795   2.979411   2.861916
    29  C    2.826412   2.682204   4.117664   4.258581   3.882826
    30  O    2.113053   3.747626   4.863304   5.104787   4.809116
    31  H    4.376521   3.522342   5.588548   5.781060   5.264338
    32  H    6.371128   2.449225   3.702229   3.177618   2.739209
    33  Cl   2.286717   6.023068   5.143533   5.672853   5.730342
    34  H    4.541456   8.833409   9.186676   9.210203   9.311327
    35  H    3.264971   7.874094   7.607014   7.570493   7.829071
    36  O    4.163088   7.910256   7.729440   7.079003   7.606710
    37  H    4.466402   7.752099   7.493164   6.647060   7.276412
    38  H    3.167475   3.002548   3.500840   2.825279   2.972109
    39  H    2.520960   2.820630   2.301342   3.206251   2.816345
    40  H    2.561284   3.533158   2.526266   2.504299   2.714209
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.158492   0.000000
    23  C    1.527860   1.087699   0.000000
    24  H    2.185906   1.760131   1.081946   0.000000
    25  O    2.833370   3.796535   3.082740   2.467068   0.000000
    26  C    1.542338   2.811260   2.520289   2.751170   2.395603
    27  H    2.142868   2.922258   2.654002   3.680157   4.914101
    28  N    2.560524   3.999832   3.827379   4.204384   3.537373
    29  C    2.590443   3.781399   3.281003   3.001494   1.295675
    30  O    3.684262   4.869965   4.467764   4.174386   2.201274
    31  H    3.782633   4.692911   3.997687   3.271791   0.961456
    32  H    2.152294   1.754753   1.084987   1.753394   3.833047
    33  Cl   5.748814   7.099807   7.034675   7.349114   6.163740
    34  H    8.556430   9.278462   9.262664   8.968156   7.209453
    35  H    7.434222   8.177880   8.301041   8.292394   6.939937
    36  O    7.188341   7.188320   7.613851   7.570694   6.871637
    37  H    6.934432   6.694367   7.235965   7.248407   6.868425
    38  H    2.146796   2.440625   2.555874   2.732521   2.862355
    39  H    2.691542   4.505322   4.155602   4.593984   3.809360
    40  H    2.878740   3.980185   4.038479   4.589498   4.364721
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.467430   0.000000
    28  N    1.472929   3.925971   0.000000
    29  C    1.515572   4.699298   2.373947   0.000000
    30  O    2.381794   5.714843   2.614257   1.216436   0.000000
    31  H    3.230688   5.850484   4.211331   1.865841   2.289264
    32  H    3.461974   2.450401   4.665454   4.193914   5.402218
    33  Cl   4.603244   6.758242   3.214325   4.903882   4.295433
    34  H    7.028401  10.364036   6.524926   6.334022   5.199384
    35  H    5.939144   8.913406   5.082799   5.778033   4.827207
    36  O    5.764852   8.627546   5.369078   5.841927   5.249659
    37  H    5.612703   8.252984   5.328795   5.875477   5.471571
    38  H    1.088815   3.870456   2.061520   2.073117   2.798209
    39  H    2.059696   3.789099   1.010220   2.786070   3.028016
    40  H    2.051582   3.788581   1.007711   3.242563   3.515334
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.705160   0.000000
    33  Cl   6.499400   7.868733   0.000000
    34  H    6.935630  10.309117   5.237220   0.000000
    35  H    6.998786   9.330124   3.286427   2.496727   0.000000
    36  O    7.061034   8.676320   4.931413   3.935108   2.694000
    37  H    7.157717   8.275143   5.293653   4.860689   3.524192
    38  H    3.648402   3.608606   4.924305   6.910917   5.783453
    39  H    4.456370   4.831127   3.250561   7.037107   5.623091
    40  H    5.098177   4.836220   3.240969   6.922732   5.186285
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960507   0.000000
    38  H    5.133011   4.849773   0.000000
    39  H    6.239717   6.257788   2.905939   0.000000
    40  H    5.244867   5.081661   2.273432   1.611314   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.27D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.772883    0.111093    0.042933
      2          6           0       -3.978132   -0.788187    0.387725
      3          6           0       -5.211467   -0.480316   -0.454560
      4          1           0       -5.450124    0.579001   -0.430673
      5          1           0       -6.063123   -1.022093   -0.055501
      6          1           0       -5.078977   -0.776612   -1.487876
      7          6           0       -3.636089   -2.274739    0.360364
      8          1           0       -2.775751   -2.519115    0.977680
      9          1           0       -3.433328   -2.614669   -0.651246
     10          1           0       -4.473748   -2.850559    0.739039
     11          6           0       -2.019966   -0.245687   -1.222239
     12          8           0       -0.814187   -0.255989   -1.287811
     13          7           0       -1.792036    0.187243    1.141923
     14          1           0       -2.141609    0.813076    1.851333
     15          1           0       -1.691787   -0.715699    1.584941
     16         29           0        0.045506    0.767280    0.527507
     17          1           0        4.576385   -0.283867    0.635060
     18          1           0        4.423835    1.797811   -0.667175
     19          1           0        4.157133    0.883408   -2.150120
     20          6           0        4.621227    0.855788   -1.166771
     21          6           0        4.148898   -0.352570   -0.362693
     22          1           0        4.304186   -1.668505   -2.066597
     23          6           0        4.644014   -1.632649   -1.033969
     24          1           0        4.301746   -2.526707   -0.529865
     25          8           0        2.807706   -2.127183    1.392282
     26          6           0        2.612395   -0.376000   -0.230717
     27          1           0        5.694055    0.788869   -1.312163
     28          7           0        1.945543    0.935105   -0.154353
     29          6           0        2.062760   -1.169473    0.937725
     30          8           0        0.963733   -0.924962    1.398238
     31          1           0        2.361154   -2.595506    2.103381
     32          1           0        5.728881   -1.646393   -1.042432
     33         17           0       -0.472952    2.988322    0.362432
     34          1           0       -4.219596   -0.516965    1.413194
     35          1           0       -3.133732    1.122132   -0.125608
     36          8           0       -2.785450   -0.495937   -2.251211
     37          1           0       -2.245729   -0.672120   -3.025959
     38          1           0        2.204657   -0.873464   -1.109237
     39          1           0        2.440744    1.551655    0.474286
     40          1           0        1.961707    1.386305   -1.055262
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5276507      0.1854876      0.1657930
 Leave Link  202 at Sat Jul 24 16:16:35 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2150.4117036091 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2752
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.17D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     183
 GePol: Fraction of low-weight points (<1% of avg)   =       6.65%
 GePol: Cavity surface area                          =    370.242 Ang**2
 GePol: Cavity volume                                =    401.045 Ang**3
 Leave Link  301 at Sat Jul 24 16:16:35 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.13D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   594   594   594   594   594 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sat Jul 24 16:16:39 2021, MaxMem=  4294967296 cpu:        48.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 16:16:39 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999016    0.044144    0.001582   -0.003887 Ang=   5.08 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75753847258    
 Leave Link  401 at Sat Jul 24 16:16:45 2021, MaxMem=  4294967296 cpu:       101.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22720512.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2744.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.90D-15 for   2528    449.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2744.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.96D-11 for   2543   2001.
 E= -2904.94702955757    
 DIIS: error= 6.29D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.94702955757     IErMin= 1 ErrMin= 6.29D-03
 ErrMax= 6.29D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-01 BMatP= 4.45D-01
 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.29D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.475 Goal=   None    Shift=    0.000
 Gap=     0.473 Goal=   None    Shift=    0.000
 GapD=    0.473 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.55D-03 MaxDP=9.95D-01              OVMax= 6.42D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.52D-03    CP:  9.76D-01
 E= -2905.09948823562     Delta-E=       -0.152458678048 Rises=F Damp=F
 DIIS: error= 1.13D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09948823562     IErMin= 2 ErrMin= 1.13D-03
 ErrMax= 1.13D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-02 BMatP= 4.45D-01
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02
 Coeff-Com: -0.868D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.859D-01 0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.43D-04 MaxDP=9.93D-02 DE=-1.52D-01 OVMax= 1.44D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.74D-04    CP:  9.67D-01  1.03D+00
 E= -2905.10375841136     Delta-E=       -0.004270175738 Rises=F Damp=F
 DIIS: error= 9.41D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10375841136     IErMin= 3 ErrMin= 9.41D-04
 ErrMax= 9.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-03 BMatP= 1.13D-02
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.41D-03
 Coeff-Com: -0.547D-01 0.500D+00 0.555D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.542D-01 0.495D+00 0.559D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.38D-04 MaxDP=4.24D-02 DE=-4.27D-03 OVMax= 9.32D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.09D-04    CP:  9.70D-01  1.03D+00  8.74D-01
 E= -2905.10479462602     Delta-E=       -0.001036214656 Rises=F Damp=F
 DIIS: error= 3.28D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10479462602     IErMin= 4 ErrMin= 3.28D-04
 ErrMax= 3.28D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-04 BMatP= 6.31D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03
 Coeff-Com: -0.656D-02 0.386D-02 0.232D+00 0.771D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.654D-02 0.385D-02 0.231D+00 0.771D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.16D-05 MaxDP=1.30D-02 DE=-1.04D-03 OVMax= 2.81D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.51D-05    CP:  9.71D-01  1.03D+00  9.35D-01  9.80D-01
 E= -2905.10492610278     Delta-E=       -0.000131476762 Rises=F Damp=F
 DIIS: error= 1.65D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10492610278     IErMin= 5 ErrMin= 1.65D-04
 ErrMax= 1.65D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 6.93D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03
 Coeff-Com:  0.202D-02-0.477D-01 0.615D-01 0.385D+00 0.599D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.202D-02-0.476D-01 0.614D-01 0.385D+00 0.599D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.72D-05 MaxDP=4.89D-03 DE=-1.31D-04 OVMax= 1.62D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.03D-05    CP:  9.71D-01  1.03D+00  9.53D-01  9.98D-01  8.59D-01
 E= -2905.10495115879     Delta-E=       -0.000025056008 Rises=F Damp=F
 DIIS: error= 1.39D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10495115879     IErMin= 6 ErrMin= 1.39D-04
 ErrMax= 1.39D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 1.17D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03
 Coeff-Com:  0.147D-02-0.234D-01 0.110D-01 0.120D+00 0.302D+00 0.589D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.147D-02-0.233D-01 0.110D-01 0.120D+00 0.302D+00 0.590D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.34D-05 MaxDP=3.44D-03 DE=-2.51D-05 OVMax= 1.46D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.08D-05    CP:  9.71D-01  1.03D+00  9.54D-01  1.01D+00  8.27D-01
                    CP:  1.05D+00
 E= -2905.10495877472     Delta-E=       -0.000007615936 Rises=F Damp=F
 DIIS: error= 1.32D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10495877472     IErMin= 7 ErrMin= 1.32D-04
 ErrMax= 1.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-06 BMatP= 1.86D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03
 Coeff-Com: -0.580D-05 0.626D-02-0.178D-01-0.885D-01-0.818D-01 0.277D+00
 Coeff-Com:  0.905D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.580D-05 0.625D-02-0.178D-01-0.884D-01-0.817D-01 0.277D+00
 Coeff:      0.905D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.07D-05 MaxDP=1.40D-03 DE=-7.62D-06 OVMax= 2.34D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.35D-06    CP:  9.71D-01  1.03D+00  9.55D-01  1.03D+00  8.66D-01
                    CP:  1.20D+00  1.59D+00
 E= -2905.10496806565     Delta-E=       -0.000009290922 Rises=F Damp=F
 DIIS: error= 1.14D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10496806565     IErMin= 8 ErrMin= 1.14D-04
 ErrMax= 1.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-06 BMatP= 7.17D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
 Coeff-Com: -0.513D-03 0.103D-01-0.943D-02-0.662D-01-0.134D+00-0.107D+00
 Coeff-Com:  0.206D+00 0.110D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.512D-03 0.103D-01-0.942D-02-0.661D-01-0.134D+00-0.107D+00
 Coeff:      0.205D+00 0.110D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.05D-06 MaxDP=9.67D-04 DE=-9.29D-06 OVMax= 2.71D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.99D-06    CP:  9.71D-01  1.03D+00  9.54D-01  1.04D+00  8.88D-01
                    CP:  1.32D+00  1.87D+00  1.80D+00
 E= -2905.10497674473     Delta-E=       -0.000008679088 Rises=F Damp=F
 DIIS: error= 9.45D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10497674473     IErMin= 9 ErrMin= 9.45D-05
 ErrMax= 9.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 4.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.169D-03-0.328D-02 0.156D-01 0.729D-01 0.502D-01-0.317D+00
 Coeff-Com: -0.875D+00 0.229D+00 0.183D+01
 Coeff:     -0.169D-03-0.328D-02 0.156D-01 0.729D-01 0.502D-01-0.317D+00
 Coeff:     -0.875D+00 0.229D+00 0.183D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.69D-05 MaxDP=2.34D-03 DE=-8.68D-06 OVMax= 5.32D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.91D-06    CP:  9.71D-01  1.02D+00  9.51D-01  1.06D+00  8.78D-01
                    CP:  1.46D+00  2.49D+00  3.00D+00  2.54D+00
 E= -2905.10498935342     Delta-E=       -0.000012608688 Rises=F Damp=F
 DIIS: error= 5.45D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10498935342     IErMin=10 ErrMin= 5.45D-05
 ErrMax= 5.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 2.73D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.440D-03-0.106D-01 0.132D-01 0.776D-01 0.136D+00-0.286D-01
 Coeff-Com: -0.356D+00-0.916D+00 0.496D+00 0.159D+01
 Coeff:      0.440D-03-0.106D-01 0.132D-01 0.776D-01 0.136D+00-0.286D-01
 Coeff:     -0.356D+00-0.916D+00 0.496D+00 0.159D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.87D-05 MaxDP=3.27D-03 DE=-1.26D-05 OVMax= 5.54D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.67D-06    CP:  9.71D-01  1.02D+00  9.50D-01  1.07D+00  8.56D-01
                    CP:  1.56D+00  3.00D+00  3.00D+00  3.00D+00  2.83D+00
 E= -2905.10499590236     Delta-E=       -0.000006548938 Rises=F Damp=F
 DIIS: error= 1.27D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10499590236     IErMin=11 ErrMin= 1.27D-05
 ErrMax= 1.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 1.13D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.161D-03-0.215D-02-0.128D-03 0.459D-02 0.204D-01 0.779D-01
 Coeff-Com:  0.963D-01-0.266D+00-0.338D+00 0.444D+00 0.963D+00
 Coeff:      0.161D-03-0.215D-02-0.128D-03 0.459D-02 0.204D-01 0.779D-01
 Coeff:      0.963D-01-0.266D+00-0.338D+00 0.444D+00 0.963D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.84D-06 MaxDP=6.24D-04 DE=-6.55D-06 OVMax= 1.39D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.96D-06    CP:  9.71D-01  1.02D+00  9.49D-01  1.08D+00  8.55D-01
                    CP:  1.62D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.25D+00
 E= -2905.10499637200     Delta-E=       -0.000000469639 Rises=F Damp=F
 DIIS: error= 6.14D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10499637200     IErMin=12 ErrMin= 6.14D-06
 ErrMax= 6.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-08 BMatP= 1.72D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-04 0.816D-03-0.191D-02-0.957D-02-0.123D-01 0.289D-01
 Coeff-Com:  0.832D-01 0.379D-01-0.181D+00-0.761D-01 0.325D+00 0.805D+00
 Coeff:     -0.105D-04 0.816D-03-0.191D-02-0.957D-02-0.123D-01 0.289D-01
 Coeff:      0.832D-01 0.379D-01-0.181D+00-0.761D-01 0.325D+00 0.805D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=1.64D-04 DE=-4.70D-07 OVMax= 1.89D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.48D-07    CP:  9.71D-01  1.02D+00  9.49D-01  1.08D+00  8.54D-01
                    CP:  1.63D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.30D+00  1.20D+00
 E= -2905.10499640622     Delta-E=       -0.000000034222 Rises=F Damp=F
 DIIS: error= 5.43D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10499640622     IErMin=13 ErrMin= 5.43D-06
 ErrMax= 5.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 3.07D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.279D-04 0.645D-03-0.729D-03-0.460D-02-0.697D-02-0.260D-02
 Coeff-Com:  0.229D-01 0.485D-01-0.196D-01-0.961D-01-0.160D-02 0.336D+00
 Coeff-Com:  0.724D+00
 Coeff:     -0.279D-04 0.645D-03-0.729D-03-0.460D-02-0.697D-02-0.260D-02
 Coeff:      0.229D-01 0.485D-01-0.196D-01-0.961D-01-0.160D-02 0.336D+00
 Coeff:      0.724D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.22D-07 MaxDP=1.03D-04 DE=-3.42D-08 OVMax= 7.01D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.23D-07    CP:  9.71D-01  1.02D+00  9.49D-01  1.08D+00  8.54D-01
                    CP:  1.63D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.31D+00  1.23D+00  1.29D+00
 E= -2905.10499641906     Delta-E=       -0.000000012837 Rises=F Damp=F
 DIIS: error= 4.56D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10499641906     IErMin=14 ErrMin= 4.56D-06
 ErrMax= 4.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-09 BMatP= 1.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.316D-06-0.202D-03 0.573D-03 0.275D-02 0.383D-02-0.123D-01
 Coeff-Com: -0.254D-01-0.651D-02 0.639D-01 0.936D-02-0.114D+00-0.238D+00
 Coeff-Com:  0.149D+00 0.117D+01
 Coeff:     -0.316D-06-0.202D-03 0.573D-03 0.275D-02 0.383D-02-0.123D-01
 Coeff:     -0.254D-01-0.651D-02 0.639D-01 0.936D-02-0.114D+00-0.238D+00
 Coeff:      0.149D+00 0.117D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.23D-07 MaxDP=7.41D-05 DE=-1.28D-08 OVMax= 9.21D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.40D-07    CP:  9.71D-01  1.02D+00  9.49D-01  1.08D+00  8.53D-01
                    CP:  1.63D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.32D+00  1.26D+00  1.56D+00  1.70D+00
 E= -2905.10499643514     Delta-E=       -0.000000016080 Rises=F Damp=F
 DIIS: error= 3.91D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10499643514     IErMin=15 ErrMin= 3.91D-06
 ErrMax= 3.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-09 BMatP= 7.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.260D-04-0.655D-03 0.819D-03 0.515D-02 0.679D-02 0.199D-02
 Coeff-Com: -0.299D-01-0.429D-01 0.277D-01 0.958D-01-0.249D-01-0.404D+00
 Coeff-Com: -0.709D+00 0.254D+00 0.182D+01
 Coeff:      0.260D-04-0.655D-03 0.819D-03 0.515D-02 0.679D-02 0.199D-02
 Coeff:     -0.299D-01-0.429D-01 0.277D-01 0.958D-01-0.249D-01-0.404D+00
 Coeff:     -0.709D+00 0.254D+00 0.182D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.38D-07 MaxDP=7.05D-05 DE=-1.61D-08 OVMax= 1.84D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.63D-07    CP:  9.71D-01  1.02D+00  9.49D-01  1.08D+00  8.52D-01
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.33D+00  1.33D+00  1.93D+00  2.34D+00  2.49D+00
 E= -2905.10499645931     Delta-E=       -0.000000024173 Rises=F Damp=F
 DIIS: error= 2.45D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10499645931     IErMin=16 ErrMin= 2.45D-06
 ErrMax= 2.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 5.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.179D-05 0.911D-04-0.296D-03-0.147D-02-0.243D-02 0.921D-02
 Coeff-Com:  0.160D-01 0.679D-03-0.451D-01 0.790D-02 0.720D-01 0.105D+00
 Coeff-Com: -0.209D+00-0.923D+00 0.239D+00 0.173D+01
 Coeff:      0.179D-05 0.911D-04-0.296D-03-0.147D-02-0.243D-02 0.921D-02
 Coeff:      0.160D-01 0.679D-03-0.451D-01 0.790D-02 0.720D-01 0.105D+00
 Coeff:     -0.209D+00-0.923D+00 0.239D+00 0.173D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.21D-07 MaxDP=1.03D-04 DE=-2.42D-08 OVMax= 2.17D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.44D-07    CP:  9.71D-01  1.02D+00  9.49D-01  1.08D+00  8.50D-01
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.34D+00  1.40D+00  2.45D+00  3.00D+00  3.00D+00
                    CP:  1.75D+00
 E= -2905.10499647358     Delta-E=       -0.000000014274 Rises=F Damp=F
 DIIS: error= 7.25D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10499647358     IErMin=17 ErrMin= 7.25D-07
 ErrMax= 7.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-10 BMatP= 2.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.463D-05 0.172D-03-0.293D-03-0.164D-02-0.226D-02 0.280D-02
 Coeff-Com:  0.122D-01 0.845D-02-0.212D-01-0.171D-01 0.292D-01 0.128D+00
 Coeff-Com:  0.986D-01-0.405D+00-0.362D+00 0.667D+00 0.864D+00
 Coeff:     -0.463D-05 0.172D-03-0.293D-03-0.164D-02-0.226D-02 0.280D-02
 Coeff:      0.122D-01 0.845D-02-0.212D-01-0.171D-01 0.292D-01 0.128D+00
 Coeff:      0.986D-01-0.405D+00-0.362D+00 0.667D+00 0.864D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.42D-07 MaxDP=2.40D-05 DE=-1.43D-08 OVMax= 6.41D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.21D-08    CP:  9.71D-01  1.02D+00  9.49D-01  1.08D+00  8.50D-01
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.34D+00  1.42D+00  2.57D+00  3.00D+00  3.00D+00
                    CP:  2.06D+00  1.37D+00
 E= -2905.10499647473     Delta-E=       -0.000000001150 Rises=F Damp=F
 DIIS: error= 2.41D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10499647473     IErMin=18 ErrMin= 2.41D-07
 ErrMax= 2.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 4.72D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.187D-05 0.272D-04-0.215D-04-0.792D-04-0.886D-04-0.100D-02
 Coeff-Com: -0.154D-02 0.243D-02 0.598D-02-0.671D-02-0.124D-01 0.737D-02
 Coeff-Com:  0.981D-01 0.162D+00-0.177D+00-0.321D+00 0.177D+00 0.107D+01
 Coeff:     -0.187D-05 0.272D-04-0.215D-04-0.792D-04-0.886D-04-0.100D-02
 Coeff:     -0.154D-02 0.243D-02 0.598D-02-0.671D-02-0.124D-01 0.737D-02
 Coeff:      0.981D-01 0.162D+00-0.177D+00-0.321D+00 0.177D+00 0.107D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=1.17D-05 DE=-1.15D-09 OVMax= 1.87D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.86D-08    CP:  9.71D-01  1.02D+00  9.48D-01  1.08D+00  8.50D-01
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.34D+00  1.43D+00  2.59D+00  3.00D+00  3.00D+00
                    CP:  2.18D+00  1.47D+00  1.30D+00
 E= -2905.10499647502     Delta-E=       -0.000000000290 Rises=F Damp=F
 DIIS: error= 1.25D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10499647502     IErMin=19 ErrMin= 1.25D-07
 ErrMax= 1.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-11 BMatP= 1.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.898D-06-0.329D-04 0.547D-04 0.315D-03 0.367D-03-0.205D-03
 Coeff-Com: -0.247D-02-0.142D-02 0.317D-02 0.400D-02-0.526D-02-0.252D-01
 Coeff-Com: -0.208D-01 0.717D-01 0.694D-01-0.109D+00-0.174D+00-0.810D-01
 Coeff-Com:  0.127D+01
 Coeff:      0.898D-06-0.329D-04 0.547D-04 0.315D-03 0.367D-03-0.205D-03
 Coeff:     -0.247D-02-0.142D-02 0.317D-02 0.400D-02-0.526D-02-0.252D-01
 Coeff:     -0.208D-01 0.717D-01 0.694D-01-0.109D+00-0.174D+00-0.810D-01
 Coeff:      0.127D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.86D-08 MaxDP=7.80D-06 DE=-2.90D-10 OVMax= 6.64D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.05D-08    CP:  9.71D-01  1.02D+00  9.48D-01  1.08D+00  8.50D-01
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.34D+00  1.43D+00  2.60D+00  3.00D+00  3.00D+00
                    CP:  2.20D+00  1.51D+00  1.54D+00  1.49D+00
 E= -2905.10499647504     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10499647504     IErMin=20 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-12 BMatP= 1.93D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.404D-06-0.927D-05 0.141D-04 0.634D-04 0.777D-04 0.686D-04
 Coeff-Com: -0.153D-03-0.614D-03-0.338D-03 0.179D-02 0.804D-03-0.598D-02
 Coeff-Com: -0.192D-01-0.152D-01 0.392D-01 0.366D-01-0.518D-01-0.187D+00
 Coeff-Com:  0.186D+00 0.102D+01
 Coeff:      0.404D-06-0.927D-05 0.141D-04 0.634D-04 0.777D-04 0.686D-04
 Coeff:     -0.153D-03-0.614D-03-0.338D-03 0.179D-02 0.804D-03-0.598D-02
 Coeff:     -0.192D-01-0.152D-01 0.392D-01 0.366D-01-0.518D-01-0.187D+00
 Coeff:      0.186D+00 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.70D-08 MaxDP=3.87D-06 DE=-1.55D-11 OVMax= 1.91D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10499647516     Delta-E=       -0.000000000125 Rises=F Damp=F
 DIIS: error= 8.85D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10499647516     IErMin=20 ErrMin= 8.85D-08
 ErrMax= 8.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-12 BMatP= 4.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.420D-05-0.845D-05-0.531D-04-0.438D-04 0.591D-05 0.556D-03
 Coeff-Com:  0.107D-03-0.674D-03-0.565D-03 0.140D-02 0.454D-02 0.941D-03
 Coeff-Com: -0.199D-01-0.837D-02 0.323D-01 0.354D-01-0.425D-02-0.313D+00
 Coeff-Com:  0.171D+00 0.110D+01
 Coeff:      0.420D-05-0.845D-05-0.531D-04-0.438D-04 0.591D-05 0.556D-03
 Coeff:      0.107D-03-0.674D-03-0.565D-03 0.140D-02 0.454D-02 0.941D-03
 Coeff:     -0.199D-01-0.837D-02 0.323D-01 0.354D-01-0.425D-02-0.313D+00
 Coeff:      0.171D+00 0.110D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.51D-08 MaxDP=3.06D-06 DE=-1.25D-10 OVMax= 1.15D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.40D-08    CP:  1.00D+00
 E= -2905.10499647514     Delta-E=        0.000000000026 Rises=F Damp=F
 DIIS: error= 7.26D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10499647516     IErMin=20 ErrMin= 7.26D-08
 ErrMax= 7.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-12 BMatP= 2.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-05 0.142D-05 0.158D-04-0.628D-04-0.685D-04 0.568D-04
 Coeff-Com:  0.377D-03-0.509D-03-0.405D-03 0.155D-02 0.720D-02 0.946D-02
 Coeff-Com: -0.141D-01-0.206D-01 0.193D-01 0.905D-01-0.964D-01-0.473D+00
 Coeff-Com:  0.965D-01 0.138D+01
 Coeff:     -0.175D-05 0.142D-05 0.158D-04-0.628D-04-0.685D-04 0.568D-04
 Coeff:      0.377D-03-0.509D-03-0.405D-03 0.155D-02 0.720D-02 0.946D-02
 Coeff:     -0.141D-01-0.206D-01 0.193D-01 0.905D-01-0.964D-01-0.473D+00
 Coeff:      0.965D-01 0.138D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.22D-09 MaxDP=1.43D-06 DE= 2.64D-11 OVMax= 1.56D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.01D-09    CP:  1.00D+00  1.55D+00
 E= -2905.10499647518     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 5.40D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10499647518     IErMin=20 ErrMin= 5.40D-08
 ErrMax= 5.40D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-13 BMatP= 1.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.709D-05-0.438D-05-0.569D-05-0.174D-03 0.115D-03 0.244D-03
 Coeff-Com: -0.108D-03-0.606D-03-0.738D-03 0.292D-02 0.107D-01-0.333D-02
 Coeff-Com: -0.193D-01-0.704D-02 0.321D-01 0.959D-01-0.217D+00-0.448D+00
 Coeff-Com:  0.392D+00 0.116D+01
 Coeff:      0.709D-05-0.438D-05-0.569D-05-0.174D-03 0.115D-03 0.244D-03
 Coeff:     -0.108D-03-0.606D-03-0.738D-03 0.292D-02 0.107D-01-0.333D-02
 Coeff:     -0.193D-01-0.704D-02 0.321D-01 0.959D-01-0.217D+00-0.448D+00
 Coeff:      0.392D+00 0.116D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.82D-09 MaxDP=9.54D-07 DE=-4.73D-11 OVMax= 1.36D-06

 Error on total polarization charges =  0.01723
 SCF Done:  E(UBHandHLYP) =  -2905.10499648     A.U. after   23 cycles
            NFock= 23  Conv=0.58D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900695921040D+03 PE=-1.117500158706D+04 EE= 3.218788965936D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Sat Jul 24 16:27:50 2021, MaxMem=  4294967296 cpu:     10585.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10951089D+03


 **** Warning!!: The largest beta MO coefficient is  0.10962591D+03

 Leave Link  801 at Sat Jul 24 16:27:50 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sat Jul 24 16:27:52 2021, MaxMem=  4294967296 cpu:        27.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 16:27:52 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 16:42:12 2021, MaxMem=  4294967296 cpu:     13679.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 2.76D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.49D+01 5.39D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.30D-01 1.76D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.03D-03 7.04D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.02D-05 7.61D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.74D-07 4.41D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.97D-09 4.01D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.80D-11 4.92D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.65D-13 4.52D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.16D-14 5.43D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.46D-16 1.31D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 1.20D-15 1.98D-09.
      3 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 9.80D-16 1.91D-09.
      3 vectors produced by pass 13 Test12= 8.78D-14 1.00D-09 XBig12= 9.36D-15 5.22D-09.
      3 vectors produced by pass 14 Test12= 8.78D-14 1.00D-09 XBig12= 1.04D-15 1.49D-09.
      3 vectors produced by pass 15 Test12= 8.78D-14 1.00D-09 XBig12= 7.60D-15 4.79D-09.
      3 vectors produced by pass 16 Test12= 8.78D-14 1.00D-09 XBig12= 2.90D-15 2.60D-09.
      3 vectors produced by pass 17 Test12= 8.78D-14 1.00D-09 XBig12= 9.74D-15 4.17D-09.
      1 vectors produced by pass 18 Test12= 8.78D-14 1.00D-09 XBig12= 1.63D-15 1.92D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.21D-15
 Solved reduced A of dimension   891 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.10 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 18:10:32 2021, MaxMem=  4294967296 cpu:     84422.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     269
 Leave Link  701 at Sat Jul 24 18:10:51 2021, MaxMem=  4294967296 cpu:       301.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 18:10:52 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 18:20:41 2021, MaxMem=  4294967296 cpu:      9376.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.46840722D-01-3.16227688D+00 5.14953745D-01
 Polarizability= 2.39554024D+02-5.62528103D+00 2.14879293D+02
                -5.17994598D+00-3.14318956D+00 1.96855907D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000150619   -0.000006383    0.000062003
      2        6           0.000046456   -0.000169793   -0.000044574
      3        6          -0.000038579    0.000017985    0.000052131
      4        1           0.000001929   -0.000043145    0.000042988
      5        1           0.000034703   -0.000013759    0.000011658
      6        1          -0.000020364   -0.000013074   -0.000006599
      7        6           0.000089051    0.000086620    0.000048105
      8        1           0.000011827   -0.000023446    0.000017196
      9        1          -0.000009727   -0.000013207    0.000015672
     10        1          -0.000007944   -0.000016745    0.000001982
     11        6          -0.000485950   -0.000281614   -0.000307432
     12        8           0.000695194   -0.000241749    0.000125584
     13        7           0.000789187    0.000092746   -0.000327077
     14        1           0.000108128    0.000227760   -0.000089468
     15        1          -0.000145069    0.000175937    0.000161117
     16       29           0.000890189   -0.000758108   -0.001564674
     17        1          -0.000180475    0.000147033   -0.000346940
     18        1          -0.000098700    0.000137416    0.000089733
     19        1           0.000381439    0.000040115   -0.000090730
     20        6           0.000125277   -0.000036907    0.000036348
     21        6           0.000061492    0.000253000    0.000583835
     22        1          -0.000130876   -0.000390213   -0.000169700
     23        6           0.000314336   -0.000194258    0.000822084
     24        1          -0.000236563   -0.000685836   -0.000305062
     25        8           0.000915218    0.000851888   -0.001067925
     26        6           0.000287311   -0.000151092   -0.000345595
     27        1          -0.000050338    0.000074340    0.000019537
     28        7          -0.000091127   -0.000367556    0.000441002
     29        6          -0.001739074   -0.000666606    0.000062357
     30        8          -0.000661030    0.002023080    0.001647255
     31        1          -0.000056481    0.000208834    0.000145373
     32        1          -0.000017521   -0.000161508   -0.000082914
     33       17           0.000205028   -0.000170035    0.000039982
     34        1           0.000028989   -0.000098627   -0.000088434
     35        1           0.000029343    0.000047570    0.000075387
     36        8           0.000216166   -0.000158566    0.000165951
     37        1          -0.000078347    0.000069792   -0.000103662
     38        1          -0.000406357    0.000217929   -0.000037748
     39        1           0.000035457   -0.000168535    0.000109498
     40        1          -0.000661577    0.000158717    0.000201753
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002023080 RMS     0.000440228
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sat Jul 24 18:20:42 2021, MaxMem=  4294967296 cpu:         5.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.007121912 RMS     0.000925967
 Search for a local minimum.
 Step number  12 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .92597D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  6.29D-04 DEPred=-4.85D-04 R=-1.30D+00
 Trust test=-1.30D+00 RLast= 1.03D+00 DXMaxT set to 5.05D-01
 ITU= -1  1  0  0  1  1  0 -1  1  1 -1  0
     Eigenvalues ---    0.00038   0.00177   0.00212   0.00244   0.00277
     Eigenvalues ---    0.00303   0.00306   0.00404   0.00483   0.00747
     Eigenvalues ---    0.00998   0.01159   0.01950   0.02021   0.02399
     Eigenvalues ---    0.02761   0.03514   0.03641   0.03700   0.03797
     Eigenvalues ---    0.03996   0.04071   0.04232   0.04401   0.04528
     Eigenvalues ---    0.04591   0.04688   0.04708   0.04774   0.04796
     Eigenvalues ---    0.04849   0.04870   0.04899   0.04917   0.05012
     Eigenvalues ---    0.05050   0.05143   0.05264   0.05538   0.05793
     Eigenvalues ---    0.05947   0.06205   0.06588   0.07146   0.08098
     Eigenvalues ---    0.08502   0.09383   0.09631   0.10831   0.11283
     Eigenvalues ---    0.12647   0.12722   0.12969   0.13134   0.13563
     Eigenvalues ---    0.13815   0.14194   0.14456   0.15106   0.15243
     Eigenvalues ---    0.15651   0.15864   0.15995   0.16104   0.17495
     Eigenvalues ---    0.18835   0.19149   0.19217   0.19852   0.20026
     Eigenvalues ---    0.20684   0.22178   0.25517   0.25900   0.26793
     Eigenvalues ---    0.27227   0.28264   0.29406   0.30607   0.31211
     Eigenvalues ---    0.31646   0.32108   0.33917   0.34366   0.34842
     Eigenvalues ---    0.34902   0.34955   0.35023   0.35033   0.35195
     Eigenvalues ---    0.35296   0.35481   0.35517   0.35616   0.35877
     Eigenvalues ---    0.36169   0.36246   0.36354   0.36434   0.37075
     Eigenvalues ---    0.38498   0.40597   0.46694   0.46814   0.47570
     Eigenvalues ---    0.47766   0.48547   0.51244   0.55031   0.55128
     Eigenvalues ---    0.73168   0.85316   0.88570   1.10276
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11
 RFO step:  Lambda=-3.08118010D-04.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=T DC= -6.29D-04 SmlDif=  1.00D-05
 RMS Error=  0.3271917142D-02 NUsed= 2 EDIIS=F
 DidBck=T Rises=T RFO-DIIS coefs:    0.02234    0.97766
 Iteration  1 RMS(Cart)=  0.25468828 RMS(Int)=  0.01384172
 Iteration  2 RMS(Cart)=  0.03224101 RMS(Int)=  0.00043889
 Iteration  3 RMS(Cart)=  0.00049531 RMS(Int)=  0.00031049
 Iteration  4 RMS(Cart)=  0.00000043 RMS(Int)=  0.00031049
 ITry= 1 IFail=0 DXMaxC= 1.20D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91546   0.00000   0.00075  -0.00050   0.00025   2.91571
    R2        2.86269  -0.00023  -0.00047   0.00194   0.00147   2.86416
    R3        2.78736  -0.00085  -0.00255   0.00122  -0.00133   2.78602
    R4        2.05348   0.00007  -0.00003   0.00081   0.00077   2.05425
    R5        2.88166  -0.00001  -0.00074   0.00067  -0.00007   2.88159
    R6        2.88304  -0.00007   0.00067  -0.00037   0.00031   2.88335
    R7        2.05577   0.00003  -0.00009   0.00054   0.00045   2.05622
    R8        2.05249   0.00003   0.00003   0.00015   0.00018   2.05267
    R9        2.05110  -0.00002   0.00004  -0.00006  -0.00002   2.05108
   R10        2.04675  -0.00001   0.00020  -0.00031  -0.00011   2.04664
   R11        2.05362   0.00002   0.00045  -0.00001   0.00044   2.05406
   R12        2.05279  -0.00002  -0.00024   0.00009  -0.00015   2.05263
   R13        2.04984   0.00001  -0.00002   0.00015   0.00012   2.04996
   R14        2.28204   0.00067  -0.00087  -0.00044  -0.00131   2.28073
   R15        2.46924  -0.00017   0.00133   0.00014   0.00148   2.47072
   R16        1.90584  -0.00022  -0.00033  -0.00061  -0.00094   1.90490
   R17        1.91004  -0.00026  -0.00052  -0.00082  -0.00133   1.90871
   R18        3.82197  -0.00081   0.00133   0.00047   0.00183   3.82381
   R19        3.82791  -0.00157   0.00413  -0.00208   0.00202   3.82993
   R20        4.32127  -0.00008   0.00021  -0.00552  -0.00531   4.31596
   R21        2.05536  -0.00032   0.00165   0.00069   0.00234   2.05770
   R22        2.04926   0.00008  -0.00084   0.00030  -0.00054   2.04871
   R23        2.05548  -0.00012  -0.00029   0.00039   0.00010   2.05558
   R24        2.88440   0.00029   0.00286   0.00025   0.00312   2.88751
   R25        2.04979  -0.00004  -0.00045   0.00001  -0.00044   2.04935
   R26        2.88724  -0.00050  -0.00038  -0.00022  -0.00060   2.88664
   R27        2.91460   0.00005   0.00480   0.00063   0.00543   2.92002
   R28        2.05545  -0.00024  -0.00023   0.00003  -0.00020   2.05525
   R29        2.04458   0.00076  -0.00305  -0.00051  -0.00356   2.04102
   R30        2.05033  -0.00002  -0.00011   0.00001  -0.00010   2.05023
   R31        2.44847   0.00048   0.00030   0.00116   0.00146   2.44993
   R32        1.81689  -0.00019  -0.00008  -0.00004  -0.00011   1.81677
   R33        2.78343  -0.00187   0.00283  -0.00063   0.00220   2.78563
   R34        2.86402  -0.00191  -0.00011  -0.00003  -0.00013   2.86388
   R35        2.05756   0.00032  -0.00066  -0.00039  -0.00105   2.05651
   R36        1.90904   0.00016  -0.00112   0.00142   0.00030   1.90934
   R37        1.90430   0.00021   0.00007  -0.00096  -0.00089   1.90341
   R38        2.29873   0.00042   0.00025  -0.00086  -0.00061   2.29812
   R39        1.81510   0.00005  -0.00025   0.00014  -0.00010   1.81499
    A1        2.02377   0.00042  -0.00326   0.00633   0.00308   2.02685
    A2        1.96391  -0.00005  -0.00569  -0.00072  -0.00640   1.95752
    A3        1.89396  -0.00007   0.00449  -0.00373   0.00075   1.89472
    A4        1.87960  -0.00065   0.00130   0.00036   0.00169   1.88129
    A5        1.82827   0.00018  -0.00010  -0.00071  -0.00082   1.82745
    A6        1.86330   0.00020   0.00429  -0.00220   0.00208   1.86538
    A7        1.97220   0.00006   0.00132   0.00163   0.00295   1.97515
    A8        1.97013  -0.00016  -0.00318   0.00164  -0.00154   1.96859
    A9        1.81187   0.00005   0.00056  -0.00096  -0.00040   1.81146
   A10        1.94781   0.00014   0.00159  -0.00060   0.00099   1.94880
   A11        1.86587  -0.00006   0.00087  -0.00162  -0.00076   1.86512
   A12        1.88557  -0.00003  -0.00116  -0.00042  -0.00157   1.88399
   A13        1.94172  -0.00005  -0.00123   0.00130   0.00007   1.94179
   A14        1.90791  -0.00005   0.00048  -0.00087  -0.00038   1.90753
   A15        1.95282   0.00005  -0.00006   0.00014   0.00009   1.95291
   A16        1.88213   0.00002   0.00016  -0.00053  -0.00037   1.88176
   A17        1.89091   0.00003   0.00061  -0.00020   0.00040   1.89131
   A18        1.88620   0.00001   0.00007   0.00011   0.00019   1.88638
   A19        1.96754  -0.00003  -0.00085   0.00082  -0.00002   1.96751
   A20        1.94277   0.00001  -0.00001   0.00072   0.00071   1.94348
   A21        1.91543  -0.00001   0.00063  -0.00046   0.00017   1.91560
   A22        1.88689   0.00002  -0.00062  -0.00049  -0.00111   1.88578
   A23        1.86887   0.00000   0.00039  -0.00099  -0.00059   1.86828
   A24        1.87876   0.00001   0.00051   0.00032   0.00083   1.87960
   A25        2.14554  -0.00046   0.00304  -0.00164   0.00139   2.14694
   A26        1.99502   0.00017  -0.00338   0.00156  -0.00182   1.99320
   A27        2.14189   0.00030   0.00035  -0.00003   0.00033   2.14222
   A28        1.90248   0.00001   0.00241  -0.00297  -0.00083   1.90165
   A29        1.92453  -0.00046  -0.00583   0.00155  -0.00437   1.92017
   A30        1.97428   0.00016   0.02235   0.00022   0.02245   1.99673
   A31        1.85503   0.00024  -0.00139   0.00320   0.00212   1.85715
   A32        1.92905  -0.00021   0.00246  -0.01438  -0.01159   1.91747
   A33        1.87470   0.00027  -0.02206   0.01274  -0.00920   1.86550
   A34        1.66543   0.00058   0.00761  -0.01344  -0.00557   1.65986
   A35        1.67890   0.00003  -0.01158  -0.00568  -0.01700   1.66190
   A36        1.89312  -0.00008  -0.00263   0.00062  -0.00201   1.89112
   A37        1.97000   0.00016   0.00810  -0.00145   0.00665   1.97665
   A38        1.87065  -0.00004  -0.00111   0.00079  -0.00033   1.87032
   A39        1.94370   0.00013  -0.00581  -0.00098  -0.00679   1.93691
   A40        1.87799  -0.00021   0.00151  -0.00036   0.00115   1.87914
   A41        1.90480   0.00002  -0.00013   0.00149   0.00135   1.90615
   A42        1.88770  -0.00003   0.00406   0.00030   0.00434   1.89204
   A43        1.90562  -0.00040  -0.00323   0.00186  -0.00138   1.90424
   A44        1.89021  -0.00009  -0.00614  -0.00063  -0.00683   1.88339
   A45        1.90874   0.00054  -0.00879   0.00057  -0.00816   1.90058
   A46        1.94484   0.00050  -0.01364  -0.00480  -0.01844   1.92640
   A47        1.92591  -0.00053   0.02739   0.00276   0.03013   1.95604
   A48        1.92142   0.00030   0.00473  -0.00023   0.00450   1.92592
   A49        1.96612  -0.00044   0.00518   0.00011   0.00528   1.97141
   A50        1.91565   0.00015  -0.00912  -0.00075  -0.00987   1.90578
   A51        1.89258  -0.00004  -0.00043   0.00064   0.00021   1.89279
   A52        1.88028   0.00003  -0.00102   0.00016  -0.00086   1.87943
   A53        1.88544   0.00001   0.00038   0.00010   0.00048   1.88592
   A54        1.93102  -0.00032  -0.00372  -0.00175  -0.00547   1.92554
   A55        2.02856   0.00275  -0.02872   0.00010  -0.02865   1.99991
   A56        2.02107   0.00177   0.00207   0.00039   0.00235   2.02341
   A57        1.88700  -0.00041   0.00303   0.00308   0.00606   1.89306
   A58        1.83575  -0.00443   0.00976  -0.00513   0.00462   1.84037
   A59        1.85353   0.00012   0.01377  -0.00277   0.01106   1.86458
   A60        1.82043  -0.00015   0.00423   0.00456   0.00882   1.82924
   A61        1.94805  -0.00712   0.03470  -0.00598   0.02797   1.97602
   A62        1.87642   0.00093  -0.03062  -0.00395  -0.03365   1.84278
   A63        1.93166   0.00279  -0.00538   0.00139  -0.00326   1.92840
   A64        1.93221   0.00275  -0.00004  -0.00339  -0.00442   1.92778
   A65        1.92297   0.00228  -0.00056   0.00752   0.00578   1.92876
   A66        1.84959  -0.00129  -0.00115   0.00463   0.00490   1.85449
   A67        2.03638  -0.00001  -0.00125  -0.00056  -0.00180   2.03459
   A68        2.13556   0.00303  -0.00805  -0.00148  -0.00952   2.12604
   A69        2.11097  -0.00303   0.00899   0.00216   0.01116   2.12213
   A70        1.91891   0.00023   0.00096  -0.00080   0.00015   1.91906
   A71        3.34433   0.00061  -0.00397  -0.01912  -0.02257   3.32176
   A72        3.19258  -0.00214  -0.06134  -0.01884  -0.07956   3.11302
    D1       -1.34814  -0.00045  -0.01642   0.02435   0.00792  -1.34023
    D2        0.88277  -0.00035  -0.01582   0.02634   0.01051   0.89328
    D3        2.92010  -0.00043  -0.01841   0.02607   0.00765   2.92775
    D4        2.76046   0.00016  -0.01058   0.01917   0.00860   2.76906
    D5       -1.29181   0.00026  -0.00998   0.02116   0.01119  -1.28062
    D6        0.74552   0.00018  -0.01256   0.02089   0.00833   0.75385
    D7        0.70253   0.00000  -0.01537   0.02473   0.00936   0.71189
    D8        2.93345   0.00009  -0.01477   0.02672   0.01195   2.94540
    D9       -1.31241   0.00001  -0.01736   0.02645   0.00909  -1.30331
   D10       -2.38595   0.00024   0.01380  -0.03390  -0.02010  -2.40605
   D11        0.79569   0.00019   0.01343  -0.03097  -0.01755   0.77814
   D12       -0.16858  -0.00007   0.00476  -0.02971  -0.02495  -0.19353
   D13        3.01306  -0.00012   0.00438  -0.02678  -0.02239   2.99067
   D14        1.81045  -0.00004   0.01013  -0.03238  -0.02225   1.78820
   D15       -1.29110  -0.00010   0.00975  -0.02945  -0.01969  -1.31079
   D16       -1.35030   0.00003  -0.02189  -0.00842  -0.03049  -1.38079
   D17        0.67982   0.00006  -0.02547  -0.00541  -0.03088   0.64894
   D18        2.77940   0.00019  -0.04291   0.01216  -0.03058   2.74883
   D19        2.68105   0.00004  -0.01442  -0.01649  -0.03109   2.64996
   D20       -1.57201   0.00007  -0.01801  -0.01348  -0.03148  -1.60350
   D21        0.52757   0.00020  -0.03545   0.00409  -0.03118   0.49639
   D22        0.72564   0.00004  -0.01691  -0.01481  -0.03190   0.69374
   D23        2.75576   0.00007  -0.02049  -0.01180  -0.03229   2.72347
   D24       -1.42784   0.00020  -0.03793   0.00577  -0.03199  -1.45983
   D25       -0.89960  -0.00006  -0.01017   0.01660   0.00644  -0.89316
   D26       -2.97631  -0.00003  -0.00992   0.01702   0.00710  -2.96921
   D27        1.21819  -0.00003  -0.01030   0.01736   0.00707   1.22526
   D28        3.14105   0.00000  -0.00828   0.01349   0.00521  -3.13692
   D29        1.06435   0.00003  -0.00803   0.01391   0.00588   1.07022
   D30       -1.02434   0.00003  -0.00841   0.01425   0.00584  -1.01850
   D31        1.08281  -0.00001  -0.00829   0.01532   0.00703   1.08984
   D32       -0.99390   0.00003  -0.00804   0.01573   0.00769  -0.98621
   D33       -3.08259   0.00002  -0.00842   0.01608   0.00766  -3.07493
   D34        0.92608  -0.00002  -0.01202   0.00375  -0.00828   0.91780
   D35       -1.19771  -0.00003  -0.01061   0.00327  -0.00734  -1.20504
   D36        3.00747  -0.00004  -0.01165   0.00272  -0.00893   2.99854
   D37       -3.11347   0.00003  -0.01152   0.00685  -0.00467  -3.11814
   D38        1.04593   0.00002  -0.01011   0.00638  -0.00373   1.04220
   D39       -1.03208   0.00001  -0.01115   0.00582  -0.00532  -1.03741
   D40       -1.06709   0.00002  -0.01027   0.00428  -0.00599  -1.07308
   D41        3.09231   0.00001  -0.00885   0.00380  -0.00505   3.08726
   D42        1.01430   0.00000  -0.00989   0.00325  -0.00664   1.00766
   D43        3.09387   0.00006   0.00460  -0.00366   0.00094   3.09481
   D44       -0.00777   0.00003   0.00415  -0.00069   0.00346  -0.00431
   D45        1.36007   0.00031  -0.00793   0.06634   0.05803   1.41811
   D46       -0.77868   0.00034  -0.02948   0.08075   0.05175  -0.72693
   D47       -2.79534   0.00002  -0.01681   0.07732   0.06030  -2.73504
   D48       -1.69660  -0.00010  -0.10335   0.21586   0.11268  -1.58392
   D49        2.48422   0.00113  -0.09720   0.23657   0.13851   2.62273
   D50        0.40542   0.00008  -0.07006   0.23734   0.16879   0.57421
   D51        2.38049  -0.00055  -0.13455   0.23956   0.10448   2.48498
   D52        0.27812   0.00067  -0.12841   0.26027   0.13032   0.40844
   D53       -1.80067  -0.00038  -0.10127   0.26104   0.16060  -1.64008
   D54        0.37152  -0.00026  -0.10430   0.23201   0.12779   0.49931
   D55       -1.73085   0.00096  -0.09815   0.25272   0.15362  -1.57723
   D56        2.47354  -0.00008  -0.07101   0.25348   0.18390   2.65744
   D57       -3.10794  -0.00002  -0.08951   0.16306   0.07364  -3.03430
   D58        1.05310   0.00033  -0.08989   0.17353   0.08469   1.13779
   D59       -0.95943  -0.00013  -0.06903   0.16951   0.09912  -0.86031
   D60       -0.92475  -0.00020  -0.02076   0.00656  -0.01420  -0.93894
   D61       -2.99825   0.00000  -0.01425   0.00383  -0.01042  -3.00867
   D62        1.15098  -0.00004  -0.03373   0.00314  -0.03061   1.12037
   D63       -3.05912  -0.00031  -0.01886   0.00754  -0.01132  -3.07045
   D64        1.15056  -0.00011  -0.01236   0.00480  -0.00754   1.14301
   D65       -0.98340  -0.00015  -0.03183   0.00411  -0.02773  -1.01113
   D66        1.15324  -0.00013  -0.01711   0.00764  -0.00946   1.14378
   D67       -0.92026   0.00006  -0.01060   0.00491  -0.00568  -0.92595
   D68       -3.05422   0.00003  -0.03007   0.00422  -0.02587  -3.08009
   D69       -3.04549  -0.00045  -0.07871  -0.00883  -0.08752  -3.13301
   D70        1.12296  -0.00031  -0.08511  -0.00956  -0.09465   1.02830
   D71       -0.97863  -0.00013  -0.08267  -0.00923  -0.09188  -1.07051
   D72       -0.98315  -0.00040  -0.08075  -0.00705  -0.08781  -1.07096
   D73       -3.09788  -0.00027  -0.08715  -0.00778  -0.09494   3.09036
   D74        1.08372  -0.00009  -0.08471  -0.00745  -0.09217   0.99155
   D75        1.16211   0.00023  -0.08583  -0.01087  -0.09671   1.06540
   D76       -0.95263   0.00037  -0.09224  -0.01159  -0.10384  -1.05647
   D77       -3.05422   0.00054  -0.08979  -0.01127  -0.10107   3.12790
   D78        1.49485  -0.00148  -0.15297  -0.02470  -0.17764   1.31721
   D79       -0.67322   0.00075  -0.14283  -0.01774  -0.16054  -0.83375
   D80       -2.70727   0.00016  -0.15161  -0.02591  -0.17752  -2.88479
   D81       -0.57937  -0.00168  -0.14619  -0.02182  -0.16804  -0.74741
   D82       -2.74744   0.00055  -0.13605  -0.01486  -0.15093  -2.89837
   D83        1.50169  -0.00004  -0.14483  -0.02303  -0.16792   1.33377
   D84       -2.70339  -0.00234  -0.14445  -0.02119  -0.16562  -2.86901
   D85        1.41172  -0.00011  -0.13431  -0.01423  -0.14851   1.26321
   D86       -0.62233  -0.00070  -0.14309  -0.02240  -0.16550  -0.78783
   D87       -3.09810   0.00017   0.00171  -0.00639  -0.00466  -3.10276
   D88        0.01858  -0.00019  -0.00986  -0.00092  -0.01079   0.00779
   D89       -2.86256   0.00171   0.21225  -0.03525   0.17694  -2.68562
   D90       -0.77302   0.00003   0.19639  -0.04646   0.14973  -0.62330
   D91        1.26719   0.00149   0.19461  -0.03823   0.15659   1.42378
   D92       -0.60196   0.00237   0.20180  -0.03907   0.16274  -0.43922
   D93        1.48757   0.00068   0.18595  -0.05029   0.13553   1.62310
   D94       -2.75541   0.00214   0.18417  -0.04205   0.14239  -2.61301
   D95        1.32148   0.00043   0.21628  -0.03719   0.17902   1.50050
   D96       -2.87217  -0.00125   0.20043  -0.04841   0.15180  -2.72036
   D97       -0.83196   0.00021   0.19865  -0.04017   0.15867  -0.67329
   D98       -0.44279  -0.00022  -0.22489  -0.02129  -0.24618  -0.68897
   D99        2.72334   0.00004  -0.21311  -0.02662  -0.23975   2.48359
   D100      -2.70779  -0.00146  -0.19623  -0.01733  -0.21353  -2.92133
   D101       0.45834  -0.00121  -0.18445  -0.02266  -0.20710   0.25124
   D102       1.62829   0.00015  -0.21702  -0.01411  -0.23112   1.39717
   D103      -1.48877   0.00041  -0.20524  -0.01944  -0.22469  -1.71346
         Item               Value     Threshold  Converged?
 Maximum Force            0.007122     0.000450     NO 
 RMS     Force            0.000926     0.000300     NO 
 Maximum Displacement     1.201400     0.001800     NO 
 RMS     Displacement     0.259643     0.001200     NO 
 Predicted change in Energy=-4.968459D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 18:20:42 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.893799   -0.208902    0.461723
      2          6           0       -4.027319   -0.994524   -0.230054
      3          6           0       -5.346112   -0.230331   -0.275053
      4          1           0       -5.620065    0.140614    0.708429
      5          1           0       -6.135042   -0.895991   -0.610541
      6          1           0       -5.302817    0.610068   -0.956832
      7          6           0       -3.630336   -1.514274   -1.608581
      8          1           0       -2.703659   -2.082166   -1.592472
      9          1           0       -3.514456   -0.701255   -2.319507
     10          1           0       -4.402152   -2.175853   -1.987251
     11          6           0       -2.252768    0.895748   -0.354373
     12          8           0       -1.061759    1.089625   -0.377559
     13          7           0       -1.818343   -1.094046    0.944916
     14          1           0       -2.109603   -1.520879    1.810424
     15          1           0       -1.671258   -1.848750    0.289950
     16         29           0       -0.031736   -0.178147    1.197104
     17          1           0        4.352095   -0.710873    0.385676
     18          1           0        4.282216    1.247739    1.899646
     19          1           0        4.295774    2.336360    0.515466
     20          6           0        4.605588    1.355962    0.870538
     21          6           0        4.081212    0.251437   -0.045898
     22          1           0        4.492645    1.348833   -1.861942
     23          6           0        4.743271    0.389241   -1.415597
     24          1           0        4.456012   -0.392852   -2.102875
     25          8           0        2.451126   -1.454107   -1.749294
     26          6           0        2.539974    0.314452   -0.136944
     27          1           0        5.689831    1.333899    0.871817
     28          7           0        1.858782    0.550669    1.148797
     29          6           0        1.861201   -0.900923   -0.736005
     30          8           0        0.800694   -1.314134   -0.307619
     31          1           0        1.928980   -2.191379   -2.078043
     32          1           0        5.820990    0.352779   -1.296124
     33         17           0       -0.541934    0.702979    3.241500
     34          1           0       -4.182075   -1.853147    0.420171
     35          1           0       -3.303838    0.294536    1.333575
     36          8           0       -3.105176    1.654003   -0.993020
     37          1           0       -2.638473    2.355439   -1.454154
     38          1           0        2.266900    1.137729   -0.794175
     39          1           0        2.348873    0.083913    1.899008
     40          1           0        1.864263    1.531931    1.376022
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542927   0.000000
     3  C    2.560691   1.524871   0.000000
     4  H    2.759629   2.169361   1.086226   0.000000
     5  H    3.482455   2.144056   1.085387   1.754831   0.000000
     6  H    2.913139   2.174814   1.083036   1.759013   1.755200
     7  C    2.555903   1.525802   2.524023   3.473645   2.766208
     8  H    2.786572   2.188885   3.485317   4.329008   3.761062
     9  H    2.891862   2.171370   2.785053   3.782952   3.134638
    10  H    3.484465   2.150297   2.758212   3.757129   2.556616
    11  C    1.515647   2.595691   3.292889   3.610881   4.283456
    12  O    2.397277   3.627668   4.484247   4.781019   5.452995
    13  N    1.474300   2.504004   3.831382   4.004173   4.592664
    14  H    2.038441   2.849251   4.060754   4.037115   4.738746
    15  H    2.052611   2.559518   4.055005   4.441371   4.652312
    16  Cu   2.955188   4.320640   5.514759   5.618704   6.405718
    17  H    7.263659   8.406793   9.732559  10.013650  10.535975
    18  H    7.462213   8.866326   9.980917  10.034934  10.927757
    19  H    7.627005   8.995802  10.008935  10.157874  10.978065
    20  C    7.671814   9.014608  10.142240  10.298899  11.073663
    21  C    7.008593   8.205767   9.442407   9.731191  10.295983
    22  H    7.898450   8.985775  10.090248  10.503975  10.934028
    23  C    7.887137   8.957876  10.172529  10.581683  10.983516
    24  H    7.786573   8.708407   9.972410  10.474509  10.707503
    25  O    5.916701   6.670048   8.029192   8.586481   8.679316
    26  C    5.491647   6.697120   7.906087   8.205554   8.771851
    27  H    8.730815  10.052795  11.205096  11.373846  12.124249
    28  N    4.861691   6.239794   7.385648   7.503014   8.311998
    29  C    4.952117   5.910956   7.253104   7.690288   7.997228
    30  O    3.932265   4.839202   6.241708   6.661441   6.954929
    31  H    5.799985   6.350199   7.747480   8.377989   8.298196
    32  H    8.908034   9.997046  11.228837  11.617271  12.040605
    33  Cl   3.753659   5.203951   6.026387   5.702642   6.976946
    34  H    2.089239   1.088107   2.114675   2.475074   2.406781
    35  H    1.087064   2.151751   2.652179   2.404040   3.634922
    36  O    2.373051   2.906399   3.014628   3.392630   3.978548
    37  H    3.211172   3.827475   3.925276   4.297919   4.848657
    38  H    5.479371   6.669477   7.752356   8.090505   8.646523
    39  H    5.444000   6.808212   8.002380   8.057584   8.901396
    40  H    5.148358   6.608569   7.604020   7.641767   8.592445
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.781150   0.000000
     8  H    3.795758   1.086964   0.000000
     9  H    2.602822   1.086206   1.758660   0.000000
    10  H    3.103919   1.084794   1.746284   1.752951   0.000000
    11  C    3.122077   3.046135   3.256403   2.829139   4.089116
    12  O    4.307215   3.859183   3.772546   3.604738   4.940919
    13  N    4.319978   3.159155   2.863302   3.699668   4.055118
    14  H    4.732363   3.741961   3.499664   4.438663   4.484095
    15  H    4.559438   2.748506   2.159595   3.394612   3.570774
    16  Cu   5.748480   4.754685   4.306529   4.976900   5.764676
    17  H    9.836897   8.266906   7.455011   8.318698   9.187698
    18  H   10.021923   9.085420   8.490324   9.076779  10.111736
    19  H    9.863097   9.064336   8.541594   8.846687  10.113238
    20  C   10.103075   9.067234   8.444657   8.963461  10.088610
    21  C    9.434957   8.063975   7.339760   7.985681   9.034825
    22  H    9.864891   8.616519   7.976914   8.278037   9.568518
    23  C   10.058981   8.589406   7.848306   8.378322   9.515527
    24  H    9.876943   8.178688   7.373953   7.979374   9.036566
    25  O    8.063029   6.083387   5.195273   6.039876   6.895285
    26  C    7.891069   6.601719   5.946262   6.515471   7.603839
    27  H   11.167193  10.056341   9.391108   9.952151  11.060776
    28  N    7.464965   6.480551   5.938202   6.516758   7.514520
    29  C    7.324958   5.594155   4.792371   5.607587   6.513114
    30  O    6.432486   4.622401   3.810671   4.800400   5.534739
    31  H    7.836078   5.620042   4.659298   5.648874   6.331803
    32  H   11.131954   9.639040   8.870537   9.450337  10.553875
    33  Cl   6.348278   6.162607   5.983090   6.460074   7.108361
    34  H    3.036384   2.129574   2.507766   3.046047   2.438905
    35  H    3.056377   3.469103   3.817155   3.792224   4.282172
    36  O    2.433256   3.269967   3.805195   2.733919   4.163944
    37  H    3.223721   3.997790   4.440239   3.295385   4.891560
    38  H    7.589829   6.517191   5.975907   6.255604   7.541851
    39  H    8.184193   7.113953   6.512328   7.265740   8.110850
    40  H    7.593357   6.955418   6.537550   6.897439   8.020425
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206909   0.000000
    13  N    2.415814   2.662664   0.000000
    14  H    3.247604   3.563703   1.008030   0.000000
    15  H    2.878468   3.074265   1.010045   1.616010   0.000000
    16  Cu   2.914330   2.268867   2.023471   2.548848   2.510353
    17  H    6.837626   5.756226   6.207566   6.666301   6.130637
    18  H    6.921742   5.811087   6.603960   6.966245   6.900957
    19  H    6.761315   5.572701   7.023855   7.588417   7.291877
    20  C    6.982066   5.809260   6.875678   7.365690   7.071495
    21  C    6.374135   5.221371   6.131622   6.701734   6.133065
    22  H    6.926662   5.755170   7.326300   8.081535   7.269723
    23  C    7.094174   5.938554   7.129301   7.811380   7.004546
    24  H    7.051629   5.968270   7.010579   7.726167   6.737112
    25  O    5.440059   4.548911   5.061301   5.785870   4.616092
    26  C    4.832759   3.692055   4.706295   5.364630   4.753541
    27  H    8.048628   6.870559   7.891321   8.358345   8.040737
    28  N    4.391292   3.339131   4.033349   4.525168   4.353850
    29  C    4.505376   3.554498   4.049917   4.757723   3.798581
    30  O    3.769536   3.041658   2.911467   3.605369   2.598740
    31  H    5.476168   4.754067   4.938102   5.646230   4.322789
    32  H    8.146612   6.982760   8.091661   8.720983   7.968447
    33  Cl   3.986780   3.676588   3.183209   3.074266   4.061814
    34  H    3.446529   4.362642   2.537483   2.517606   2.514195
    35  H    2.077347   2.930369   2.070244   2.224705   2.889315
    36  O    1.307448   2.207457   3.600459   4.350901   3.996425
    37  H    1.867883   2.290714   4.281017   5.095392   4.653237
    38  H    4.547459   3.354974   4.969353   5.745078   5.059988
    39  H    5.187668   4.222159   4.434362   4.739327   4.741909
    40  H    4.510980   3.439809   4.543478   5.029907   5.010834
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.490010   0.000000
    18  H    4.597488   2.476519   0.000000
    19  H    5.051210   3.050516   1.761032   0.000000
    20  C    4.895396   2.138026   1.084133   1.087768   0.000000
    21  C    4.318095   1.088887   2.195031   2.169808   1.528005
    22  H    5.670930   3.051873   3.768825   2.581866   2.734822
    23  C    5.472552   2.146591   3.455492   2.778585   2.485945
    24  H    5.574571   2.510940   4.329193   3.785496   3.452811
    25  O    4.058810   2.953672   4.895674   4.785343   4.404738
    26  C    2.938712   2.146674   2.837979   2.756190   2.523196
    27  H    5.926924   2.491378   1.745061   1.753656   1.084469
    28  N    2.026713   2.896628   2.631105   3.086864   2.875911
    29  C    2.800451   2.738402   4.174292   4.239496   3.899509
    30  O    2.060971   3.668383   4.853474   5.120465   4.795277
    31  H    4.315565   3.759428   5.760839   5.729609   5.333103
    32  H    6.383766   2.473350   3.658103   3.089131   2.679179
    33  Cl   2.283908   5.840054   5.036840   5.788144   5.704807
    34  H    4.542528   8.610345   9.135018   9.457006   9.366121
    35  H    3.308882   7.779632   7.666632   7.911539   7.993750
    36  O    4.195170   7.943824   7.943937   7.583878   7.938359
    37  H    4.499257   7.852089   7.769872   7.208575   7.673302
    38  H    3.313677   3.026123   3.366047   2.695961   2.878950
    39  H    2.495725   2.633393   2.256614   3.283006   2.787224
    40  H    2.559529   3.492888   2.490270   2.701835   2.793088
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.161381   0.000000
    23  C    1.527543   1.087591   0.000000
    24  H    2.187861   1.758652   1.080063   0.000000
    25  O    2.909918   3.469433   2.960272   2.295833   0.000000
    26  C    1.545210   2.803299   2.548541   2.834848   2.394863
    27  H    2.145129   2.984445   2.649645   3.654144   5.013224
    28  N    2.540872   4.079074   3.862959   4.267224   3.573364
    29  C    2.594732   3.640554   3.229968   2.976494   1.296448
    30  O    3.644353   4.810178   4.435427   4.175290   2.195892
    31  H    3.837847   4.376320   3.875392   3.101807   0.961396
    32  H    2.144799   1.754073   1.084935   1.752136   3.850479
    33  Cl   5.690725   7.197862   7.051267   7.398827   6.206403
    34  H    8.539813   9.524257   9.384036   9.116729   6.990362
    35  H    7.512907   8.491643   8.504285   8.514514   6.758804
    36  O    7.382981   7.653433   7.960924   7.911571   6.411302
    37  H    7.180820   7.213348   7.639212   7.635814   6.364257
    38  H    2.153407   2.477626   2.660604   2.974489   2.768358
    39  H    2.609927   4.510046   4.100362   4.547791   3.960564
    40  H    2.928547   4.174486   4.169840   4.746017   4.362159
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.460993   0.000000
    28  N    1.474093   3.920090   0.000000
    29  C    1.515502   4.715711   2.378992   0.000000
    30  O    2.388832   5.683908   2.591947   1.216113   0.000000
    31  H    3.228060   5.939130   4.235122   1.863046   2.275300
    32  H    3.479976   2.383226   4.660031   4.191114   5.381367
    33  Cl   4.589443   6.696891   3.188423   4.916106   4.297399
    34  H    7.084829  10.383438   6.542260   6.226126   5.064405
    35  H    6.026023   9.065295   5.172271   5.691213   4.704096
    36  O    5.864724   8.996235   5.517754   5.590939   4.953326
    37  H    5.719876   8.707143   5.500714   5.600598   5.158312
    38  H    1.088259   3.811886   2.070348   2.079442   2.897953
    39  H    2.057855   3.712087   1.010379   2.854999   3.036543
    40  H    2.056187   3.863731   1.007242   3.221715   3.473602
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.715070   0.000000
    33  Cl   6.540662   7.823009   0.000000
    34  H    6.610633  10.386197   5.267286   0.000000
    35  H    6.723191   9.496378   3.381585   2.493621   0.000000
    36  O    6.427050   9.025603   5.040418   3.931528   2.701973
    37  H    6.474908   8.694719   5.401413   4.858806   3.530080
    38  H    3.584058   3.674188   4.936115   7.211744   6.022575
    39  H    4.601109   4.726177   3.246889   6.970827   5.684823
    40  H    5.079153   4.917973   3.155463   6.995041   5.314340
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960453   0.000000
    38  H    5.400489   5.097163   0.000000
    39  H    6.369902   6.424729   2.893179   0.000000
    40  H    5.506595   5.381700   2.242157   1.614037   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 3.17D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.791273    0.173306    0.058526
      2          6           0       -3.980038   -0.706437    0.498426
      3          6           0       -5.242364   -0.462918   -0.321612
      4          1           0       -5.485297    0.594870   -0.365822
      5          1           0       -6.077401   -0.976243    0.144518
      6          1           0       -5.143479   -0.832936   -1.334664
      7          6           0       -3.626555   -2.189407    0.561048
      8          1           0       -2.741787   -2.385291    1.161302
      9          1           0       -3.457308   -2.597891   -0.431091
     10          1           0       -4.444428   -2.742647    1.010254
     11          6           0       -2.078248   -0.253325   -1.209057
     12          8           0       -0.876714   -0.244145   -1.322466
     13          7           0       -1.778175    0.310690    1.120750
     14          1           0       -2.094678    0.996367    1.788430
     15          1           0       -1.687156   -0.558986    1.626291
     16         29           0        0.069208    0.800125    0.455873
     17          1           0        4.401381   -0.259871    0.974401
     18          1           0        4.475403    1.813146   -0.378472
     19          1           0        4.558827    0.861768   -1.858050
     20          6           0        4.800928    0.867777   -0.797583
     21          6           0        4.196507   -0.345117   -0.091636
     22          1           0        4.675503   -1.712342   -1.695639
     23          6           0        4.860426   -1.611705   -0.628620
     24          1           0        4.516110   -2.509055   -0.135927
     25          8           0        2.443539   -2.467982    0.850792
     26          6           0        2.663053   -0.368573   -0.280431
     27          1           0        5.880971    0.832280   -0.706368
     28          7           0        2.005819    0.941672   -0.124702
     29          6           0        1.898286   -1.313792    0.624245
     30          8           0        0.813419   -1.015606    1.085849
     31          1           0        1.869656   -3.005640    1.403842
     32          1           0        5.933485   -1.540102   -0.485437
     33         17           0       -0.368959    3.033391    0.264116
     34          1           0       -4.191526   -0.369157    1.511091
     35          1           0       -3.161194    1.172732   -0.155985
     36          8           0       -2.878414   -0.585139   -2.188369
     37          1           0       -2.365886   -0.803759   -2.970668
     38          1           0        2.445259   -0.712409   -1.289714
     39          1           0        2.465439    1.484134    0.593177
     40          1           0        2.080910    1.477358   -0.974371
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5441532      0.1875725      0.1614472
 Leave Link  202 at Sat Jul 24 18:20:42 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2152.6858531769 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2761
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.18D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     186
 GePol: Fraction of low-weight points (<1% of avg)   =       6.74%
 GePol: Cavity surface area                          =    368.664 Ang**2
 GePol: Cavity volume                                =    399.878 Ang**3
 Leave Link  301 at Sat Jul 24 18:20:42 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.58D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   593   593   593   593   593 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sat Jul 24 18:20:43 2021, MaxMem=  4294967296 cpu:        18.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 18:20:44 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999952   -0.001511    0.004345    0.008674 Ang=  -1.13 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75944490036    
 Leave Link  401 at Sat Jul 24 18:20:49 2021, MaxMem=  4294967296 cpu:        86.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22869363.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.88D-15 for   2761.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.41D-15 for   1954    467.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.10D-15 for    516.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.47D-12 for   2006   1985.
 E= -2904.88630243599    
 DIIS: error= 1.21D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.88630243599     IErMin= 1 ErrMin= 1.21D-02
 ErrMax= 1.21D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-01 BMatP= 6.27D-01
 IDIUse=3 WtCom= 8.79D-01 WtEn= 1.21D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.13D-03 MaxDP=1.10D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.13D-03    CP:  1.00D+00
 E= -2903.61744700935     Delta-E=        1.268855426640 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.99D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2904.88630243599     IErMin= 1 ErrMin= 1.21D-02
 ErrMax= 6.99D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.52D+01 BMatP= 6.27D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.962D+00 0.380D-01
 Coeff:      0.962D+00 0.380D-01
 Gap=     0.452 Goal=   None    Shift=    0.000
 Gap=     0.407 Goal=   None    Shift=    0.000
 RMSDP=2.44D-02 MaxDP=6.27D+00 DE= 1.27D+00 OVMax= 1.97D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.98D-03    CP:  1.00D+00  4.49D-01
 E= -2905.09337281827     Delta-E=       -1.475925808921 Rises=F Damp=F
 DIIS: error= 6.17D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09337281827     IErMin= 3 ErrMin= 6.17D-03
 ErrMax= 6.17D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.83D-02 BMatP= 6.27D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.327D-01 0.534D-01 0.979D+00
 Coeff:     -0.327D-01 0.534D-01 0.979D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.06D-03 MaxDP=1.86D-01 DE=-1.48D+00 OVMax= 2.48D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.55D-04    CP:  9.75D-01  4.86D-01  9.53D-01
 E= -2905.10343518384     Delta-E=       -0.010062365573 Rises=F Damp=F
 DIIS: error= 3.06D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10343518384     IErMin= 4 ErrMin= 3.06D-03
 ErrMax= 3.06D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.00D-02 BMatP= 7.83D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.377D-01 0.748D-02 0.390D+00 0.640D+00
 Coeff:     -0.377D-01 0.748D-02 0.390D+00 0.640D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.90D-04 MaxDP=6.45D-02 DE=-1.01D-02 OVMax= 6.47D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.55D-04    CP:  9.79D-01  4.93D-01  9.60D-01  9.86D-01
 E= -2905.10511705271     Delta-E=       -0.001681868866 Rises=F Damp=F
 DIIS: error= 3.42D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10511705271     IErMin= 5 ErrMin= 3.42D-04
 ErrMax= 3.42D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-03 BMatP= 2.00D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-01-0.250D-02 0.778D-01 0.221D+00 0.715D+00
 Coeff:     -0.121D-01-0.250D-02 0.778D-01 0.221D+00 0.715D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.25D-04 MaxDP=2.63D-02 DE=-1.68D-03 OVMax= 3.63D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.79D-05    CP:  9.78D-01  4.89D-01  9.64D-01  9.91D-01  7.05D-01
 E= -2905.10535752685     Delta-E=       -0.000240474144 Rises=F Damp=F
 DIIS: error= 2.06D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10535752685     IErMin= 6 ErrMin= 2.06D-04
 ErrMax= 2.06D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-04 BMatP= 1.04D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.181D-02-0.119D-02-0.604D-02 0.709D-02 0.267D+00 0.735D+00
 Coeff:     -0.181D-02-0.119D-02-0.604D-02 0.709D-02 0.267D+00 0.735D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.41D-05 MaxDP=4.28D-03 DE=-2.40D-04 OVMax= 1.70D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.82D-05    CP:  9.79D-01  4.90D-01  9.64D-01  9.92D-01  7.33D-01
                    CP:  1.14D+00
 E= -2905.10540472695     Delta-E=       -0.000047200099 Rises=F Damp=F
 DIIS: error= 1.88D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10540472695     IErMin= 7 ErrMin= 1.88D-04
 ErrMax= 1.88D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.56D-05 BMatP= 1.55D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-02-0.298D-04-0.159D-01-0.331D-01 0.150D-02 0.325D+00
 Coeff-Com:  0.722D+00
 Coeff:      0.108D-02-0.298D-04-0.159D-01-0.331D-01 0.150D-02 0.325D+00
 Coeff:      0.722D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.17D-05 MaxDP=3.66D-03 DE=-4.72D-05 OVMax= 1.48D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.71D-05    CP:  9.79D-01  4.90D-01  9.64D-01  9.93D-01  7.68D-01
                    CP:  1.19D+00  1.07D+00
 E= -2905.10542351820     Delta-E=       -0.000018791251 Rises=F Damp=F
 DIIS: error= 1.71D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10542351820     IErMin= 8 ErrMin= 1.71D-04
 ErrMax= 1.71D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.40D-06 BMatP= 3.56D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.419D-03 0.769D-04-0.283D-02-0.227D-02-0.343D-01-0.529D-01
 Coeff-Com:  0.162D+00 0.930D+00
 Coeff:      0.419D-03 0.769D-04-0.283D-02-0.227D-02-0.343D-01-0.529D-01
 Coeff:      0.162D+00 0.930D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.03D-05 MaxDP=1.26D-03 DE=-1.88D-05 OVMax= 1.60D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.38D-06    CP:  9.79D-01  4.90D-01  9.64D-01  9.92D-01  7.68D-01
                    CP:  1.22D+00  1.17D+00  1.23D+00
 E= -2905.10543517000     Delta-E=       -0.000011651795 Rises=F Damp=F
 DIIS: error= 1.48D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10543517000     IErMin= 9 ErrMin= 1.48D-04
 ErrMax= 1.48D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.30D-06 BMatP= 9.40D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-03 0.347D-04 0.567D-02 0.845D-02-0.190D-01-0.139D+00
 Coeff-Com: -0.226D+00 0.342D+00 0.103D+01
 Coeff:     -0.166D-03 0.347D-04 0.567D-02 0.845D-02-0.190D-01-0.139D+00
 Coeff:     -0.226D+00 0.342D+00 0.103D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.11D-05 MaxDP=1.49D-03 DE=-1.17D-05 OVMax= 1.95D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.73D-06    CP:  9.79D-01  4.90D-01  9.64D-01  9.91D-01  7.56D-01
                    CP:  1.25D+00  1.32D+00  1.52D+00  1.55D+00
 E= -2905.10544687092     Delta-E=       -0.000011700926 Rises=F Damp=F
 DIIS: error= 1.22D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10544687092     IErMin=10 ErrMin= 1.22D-04
 ErrMax= 1.22D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.74D-06 BMatP= 6.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.389D-03-0.326D-04 0.332D-02-0.610D-03 0.223D-01 0.372D-01
 Coeff-Com: -0.138D+00-0.690D+00-0.628D-01 0.183D+01
 Coeff:     -0.389D-03-0.326D-04 0.332D-02-0.610D-03 0.223D-01 0.372D-01
 Coeff:     -0.138D+00-0.690D+00-0.628D-01 0.183D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.62D-05 MaxDP=2.37D-03 DE=-1.17D-05 OVMax= 3.66D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.89D-06    CP:  9.79D-01  4.91D-01  9.65D-01  9.87D-01  7.63D-01
                    CP:  1.24D+00  1.38D+00  1.95D+00  2.53D+00  2.24D+00
 E= -2905.10546233887     Delta-E=       -0.000015467944 Rises=F Damp=F
 DIIS: error= 7.51D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10546233887     IErMin=11 ErrMin= 7.51D-05
 ErrMax= 7.51D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.06D-06 BMatP= 3.74D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.843D-04-0.296D-04-0.554D-02-0.436D-02 0.300D-01 0.128D+00
 Coeff-Com:  0.166D+00-0.542D+00-0.801D+00 0.422D+00 0.161D+01
 Coeff:      0.843D-04-0.296D-04-0.554D-02-0.436D-02 0.300D-01 0.128D+00
 Coeff:      0.166D+00-0.542D+00-0.801D+00 0.422D+00 0.161D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.81D-05 MaxDP=2.11D-03 DE=-1.55D-05 OVMax= 4.51D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.64D-06    CP:  9.79D-01  4.91D-01  9.65D-01  9.87D-01  7.61D-01
                    CP:  1.22D+00  1.38D+00  2.28D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00
 E= -2905.10547202304     Delta-E=       -0.000009684171 Rises=F Damp=F
 DIIS: error= 2.23D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10547202304     IErMin=12 ErrMin= 2.23D-05
 ErrMax= 2.23D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.39D-07 BMatP= 2.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-03-0.726D-05-0.423D-02-0.451D-03 0.856D-02 0.476D-01
 Coeff-Com:  0.128D+00-0.514D-01-0.294D+00-0.433D+00 0.666D+00 0.933D+00
 Coeff:      0.177D-03-0.726D-05-0.423D-02-0.451D-03 0.856D-02 0.476D-01
 Coeff:      0.128D+00-0.514D-01-0.294D+00-0.433D+00 0.666D+00 0.933D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=8.22D-06 MaxDP=8.07D-04 DE=-9.68D-06 OVMax= 1.94D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.06D-06    CP:  9.79D-01  4.91D-01  9.64D-01  9.88D-01  7.64D-01
                    CP:  1.20D+00  1.37D+00  2.39D+00  3.00D+00  3.00D+00
                    CP:  2.48D+00  1.63D+00
 E= -2905.10547344583     Delta-E=       -0.000001422789 Rises=F Damp=F
 DIIS: error= 9.75D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10547344583     IErMin=13 ErrMin= 9.75D-06
 ErrMax= 9.75D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.93D-08 BMatP= 6.39D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.361D-04 0.405D-05-0.228D-03 0.187D-03-0.222D-02-0.384D-02
 Coeff-Com:  0.334D-02 0.383D-01 0.560D-01-0.107D+00-0.119D+00 0.154D+00
 Coeff-Com:  0.981D+00
 Coeff:      0.361D-04 0.405D-05-0.228D-03 0.187D-03-0.222D-02-0.384D-02
 Coeff:      0.334D-02 0.383D-01 0.560D-01-0.107D+00-0.119D+00 0.154D+00
 Coeff:      0.981D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.50D-06 MaxDP=3.61D-04 DE=-1.42D-06 OVMax= 4.56D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.10D-06    CP:  9.79D-01  4.92D-01  9.65D-01  9.88D-01  7.66D-01
                    CP:  1.19D+00  1.36D+00  2.44D+00  3.00D+00  3.00D+00
                    CP:  2.62D+00  1.79D+00  1.00D+00
 E= -2905.10547356464     Delta-E=       -0.000000118815 Rises=F Damp=F
 DIIS: error= 6.69D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10547356464     IErMin=14 ErrMin= 6.69D-06
 ErrMax= 6.69D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.95D-08 BMatP= 6.93D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.217D-04 0.622D-05 0.754D-03 0.120D-03-0.244D-02-0.103D-01
 Coeff-Com: -0.260D-01 0.163D-01 0.901D-01 0.611D-01-0.206D+00-0.140D+00
 Coeff-Com:  0.494D+00 0.723D+00
 Coeff:     -0.217D-04 0.622D-05 0.754D-03 0.120D-03-0.244D-02-0.103D-01
 Coeff:     -0.260D-01 0.163D-01 0.901D-01 0.611D-01-0.206D+00-0.140D+00
 Coeff:      0.494D+00 0.723D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.48D-07 MaxDP=1.11D-04 DE=-1.19D-07 OVMax= 1.44D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.07D-07    CP:  9.79D-01  4.92D-01  9.64D-01  9.88D-01  7.66D-01
                    CP:  1.19D+00  1.36D+00  2.44D+00  3.00D+00  3.00D+00
                    CP:  2.63D+00  1.85D+00  1.13D+00  1.29D+00
 E= -2905.10547359885     Delta-E=       -0.000000034203 Rises=F Damp=F
 DIIS: error= 6.19D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10547359885     IErMin=15 ErrMin= 6.19D-06
 ErrMax= 6.19D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-08 BMatP= 3.95D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-04 0.908D-06 0.162D-03 0.125D-04 0.699D-03-0.142D-03
 Coeff-Com: -0.624D-02-0.162D-01 0.195D-02 0.547D-01-0.730D-02-0.790D-01
 Coeff-Com: -0.207D+00 0.142D+00 0.112D+01
 Coeff:     -0.136D-04 0.908D-06 0.162D-03 0.125D-04 0.699D-03-0.142D-03
 Coeff:     -0.624D-02-0.162D-01 0.195D-02 0.547D-01-0.730D-02-0.790D-01
 Coeff:     -0.207D+00 0.142D+00 0.112D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=7.20D-07 MaxDP=9.35D-05 DE=-3.42D-08 OVMax= 9.73D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.49D-07    CP:  9.79D-01  4.92D-01  9.64D-01  9.89D-01  7.66D-01
                    CP:  1.19D+00  1.36D+00  2.45D+00  3.00D+00  3.00D+00
                    CP:  2.62D+00  1.88D+00  1.19D+00  1.61D+00  1.53D+00
 E= -2905.10547362575     Delta-E=       -0.000000026903 Rises=F Damp=F
 DIIS: error= 5.36D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10547362575     IErMin=16 ErrMin= 5.36D-06
 ErrMax= 5.36D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.60D-09 BMatP= 1.50D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.665D-05-0.342D-05-0.294D-03-0.564D-04 0.119D-02 0.446D-02
 Coeff-Com:  0.100D-01-0.100D-01-0.388D-01-0.160D-01 0.883D-01 0.476D-01
 Coeff-Com: -0.261D+00-0.321D+00 0.194D+00 0.130D+01
 Coeff:      0.665D-05-0.342D-05-0.294D-03-0.564D-04 0.119D-02 0.446D-02
 Coeff:      0.100D-01-0.100D-01-0.388D-01-0.160D-01 0.883D-01 0.476D-01
 Coeff:     -0.261D+00-0.321D+00 0.194D+00 0.130D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.32D-07 MaxDP=6.07D-05 DE=-2.69D-08 OVMax= 1.25D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.20D-07    CP:  9.79D-01  4.92D-01  9.64D-01  9.89D-01  7.66D-01
                    CP:  1.19D+00  1.36D+00  2.45D+00  3.00D+00  3.00D+00
                    CP:  2.62D+00  1.90D+00  1.25D+00  1.77D+00  2.13D+00
                    CP:  1.79D+00
 E= -2905.10547365032     Delta-E=       -0.000000024568 Rises=F Damp=F
 DIIS: error= 4.06D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10547365032     IErMin=17 ErrMin= 4.06D-06
 ErrMax= 4.06D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.30D-09 BMatP= 8.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-04-0.215D-05-0.143D-03 0.232D-05-0.745D-03-0.135D-04
 Coeff-Com:  0.734D-02 0.213D-01-0.912D-02-0.623D-01 0.261D-01 0.796D-01
 Coeff-Com:  0.114D+00-0.194D+00-0.903D+00 0.165D+00 0.176D+01
 Coeff:      0.107D-04-0.215D-05-0.143D-03 0.232D-05-0.745D-03-0.135D-04
 Coeff:      0.734D-02 0.213D-01-0.912D-02-0.623D-01 0.261D-01 0.796D-01
 Coeff:      0.114D+00-0.194D+00-0.903D+00 0.165D+00 0.176D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.19D-07 MaxDP=6.96D-05 DE=-2.46D-08 OVMax= 2.04D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.31D-07    CP:  9.79D-01  4.92D-01  9.64D-01  9.89D-01  7.66D-01
                    CP:  1.19D+00  1.36D+00  2.45D+00  3.00D+00  3.00D+00
                    CP:  2.63D+00  1.92D+00  1.31D+00  1.89D+00  2.77D+00
                    CP:  3.00D+00  2.35D+00
 E= -2905.10547367506     Delta-E=       -0.000000024742 Rises=F Damp=F
 DIIS: error= 2.13D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10547367506     IErMin=18 ErrMin= 2.13D-06
 ErrMax= 2.13D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.17D-09 BMatP= 5.30D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.233D-05 0.136D-05 0.180D-03-0.595D-05-0.113D-02-0.319D-02
 Coeff-Com: -0.435D-02 0.154D-01 0.190D-01-0.962D-02-0.443D-01-0.649D-02
 Coeff-Com:  0.184D+00 0.160D+00-0.288D+00-0.815D+00 0.394D+00 0.140D+01
 Coeff:     -0.233D-05 0.136D-05 0.180D-03-0.595D-05-0.113D-02-0.319D-02
 Coeff:     -0.435D-02 0.154D-01 0.190D-01-0.962D-02-0.443D-01-0.649D-02
 Coeff:      0.184D+00 0.160D+00-0.288D+00-0.815D+00 0.394D+00 0.140D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.28D-07 MaxDP=5.33D-05 DE=-2.47D-08 OVMax= 1.58D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.21D-07    CP:  9.79D-01  4.92D-01  9.64D-01  9.89D-01  7.67D-01
                    CP:  1.19D+00  1.36D+00  2.46D+00  3.00D+00  3.00D+00
                    CP:  2.63D+00  1.93D+00  1.35D+00  1.90D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.86D+00
 E= -2905.10547368359     Delta-E=       -0.000000008537 Rises=F Damp=F
 DIIS: error= 5.79D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10547368359     IErMin=19 ErrMin= 5.79D-07
 ErrMax= 5.79D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.30D-10 BMatP= 2.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.277D-05 0.807D-06 0.831D-04 0.784D-05-0.177D-03-0.110D-02
 Coeff-Com: -0.289D-02 0.869D-03 0.710D-02 0.873D-02-0.176D-01-0.156D-01
 Coeff-Com:  0.299D-01 0.906D-01 0.123D+00-0.296D+00-0.305D+00 0.454D+00
 Coeff-Com:  0.924D+00
 Coeff:     -0.277D-05 0.807D-06 0.831D-04 0.784D-05-0.177D-03-0.110D-02
 Coeff:     -0.289D-02 0.869D-03 0.710D-02 0.873D-02-0.176D-01-0.156D-01
 Coeff:      0.299D-01 0.906D-01 0.123D+00-0.296D+00-0.305D+00 0.454D+00
 Coeff:      0.924D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.77D-07 MaxDP=2.65D-05 DE=-8.54D-09 OVMax= 4.72D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.79D-08    CP:  9.79D-01  4.92D-01  9.64D-01  9.88D-01  7.67D-01
                    CP:  1.19D+00  1.36D+00  2.46D+00  3.00D+00  3.00D+00
                    CP:  2.63D+00  1.93D+00  1.35D+00  1.88D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.31D+00  1.29D+00
 E= -2905.10547368443     Delta-E=       -0.000000000834 Rises=F Damp=F
 DIIS: error= 1.34D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10547368443     IErMin=20 ErrMin= 1.34D-07
 ErrMax= 1.34D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.35D-11 BMatP= 3.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.977D-07-0.116D-06-0.149D-04 0.285D-05 0.161D-03 0.314D-03
 Coeff-Com:  0.137D-03-0.242D-02-0.175D-02 0.346D-02 0.365D-02-0.185D-02
 Coeff-Com: -0.238D-01-0.636D-02 0.783D-01 0.661D-01-0.146D+00-0.122D+00
 Coeff-Com:  0.243D+00 0.910D+00
 Coeff:     -0.977D-07-0.116D-06-0.149D-04 0.285D-05 0.161D-03 0.314D-03
 Coeff:      0.137D-03-0.242D-02-0.175D-02 0.346D-02 0.365D-02-0.185D-02
 Coeff:     -0.238D-01-0.636D-02 0.783D-01 0.661D-01-0.146D+00-0.122D+00
 Coeff:      0.243D+00 0.910D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.73D-08 MaxDP=2.49D-05 DE=-8.34D-10 OVMax= 1.01D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10547368430     Delta-E=        0.000000000126 Rises=F Damp=F
 DIIS: error= 4.81D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10547368443     IErMin=20 ErrMin= 4.81D-08
 ErrMax= 4.81D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.14D-12 BMatP= 4.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.211D-06-0.613D-05-0.235D-05 0.444D-06 0.105D-03 0.284D-03
 Coeff-Com:  0.532D-04-0.600D-03-0.896D-03 0.149D-02 0.112D-02-0.200D-02
 Coeff-Com: -0.101D-01-0.174D-01 0.314D-01 0.446D-01-0.527D-01-0.128D+00
 Coeff-Com: -0.259D-01 0.116D+01
 Coeff:      0.211D-06-0.613D-05-0.235D-05 0.444D-06 0.105D-03 0.284D-03
 Coeff:      0.532D-04-0.600D-03-0.896D-03 0.149D-02 0.112D-02-0.200D-02
 Coeff:     -0.101D-01-0.174D-01 0.314D-01 0.446D-01-0.527D-01-0.128D+00
 Coeff:     -0.259D-01 0.116D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.20D-08 MaxDP=8.79D-06 DE= 1.26D-10 OVMax= 2.01D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.97D-08    CP:  1.00D+00
 E= -2905.10547368433     Delta-E=       -0.000000000024 Rises=F Damp=F
 DIIS: error= 4.33D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10547368443     IErMin=20 ErrMin= 4.33D-08
 ErrMax= 4.33D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.12D-12 BMatP= 6.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-05-0.217D-07-0.180D-04-0.265D-04-0.270D-05 0.269D-03
 Coeff-Com:  0.236D-03-0.485D-03-0.460D-03 0.312D-03 0.370D-02 0.134D-03
 Coeff-Com: -0.147D-01-0.828D-02 0.273D-01 0.195D-01-0.494D-01-0.165D+00
 Coeff-Com:  0.356D-01 0.115D+01
 Coeff:      0.126D-05-0.217D-07-0.180D-04-0.265D-04-0.270D-05 0.269D-03
 Coeff:      0.236D-03-0.485D-03-0.460D-03 0.312D-03 0.370D-02 0.134D-03
 Coeff:     -0.147D-01-0.828D-02 0.273D-01 0.195D-01-0.494D-01-0.165D+00
 Coeff:      0.356D-01 0.115D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.32D-08 MaxDP=3.85D-06 DE=-2.36D-11 OVMax= 8.61D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.96D-09    CP:  1.00D+00  1.33D+00
 E= -2905.10547368423     Delta-E=        0.000000000102 Rises=F Damp=F
 DIIS: error= 4.05D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10547368443     IErMin=20 ErrMin= 4.05D-08
 ErrMax= 4.05D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.22D-13 BMatP= 2.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.202D-06-0.463D-06-0.158D-04-0.246D-04 0.176D-04 0.943D-04
 Coeff-Com: -0.218D-04-0.244D-03 0.787D-04 0.120D-02 0.218D-02 0.330D-03
 Coeff-Com: -0.940D-02-0.472D-02 0.202D-01 0.210D-01-0.468D-01-0.351D+00
 Coeff-Com:  0.428D+00 0.939D+00
 Coeff:      0.202D-06-0.463D-06-0.158D-04-0.246D-04 0.176D-04 0.943D-04
 Coeff:     -0.218D-04-0.244D-03 0.787D-04 0.120D-02 0.218D-02 0.330D-03
 Coeff:     -0.940D-02-0.472D-02 0.202D-01 0.210D-01-0.468D-01-0.351D+00
 Coeff:      0.428D+00 0.939D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.19D-09 MaxDP=3.47D-06 DE= 1.02D-10 OVMax= 5.99D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.19D-09    CP:  1.00D+00  1.45D+00  1.72D+00
 E= -2905.10547368443     Delta-E=       -0.000000000201 Rises=F Damp=F
 DIIS: error= 3.48D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.10547368443     IErMin=20 ErrMin= 3.48D-08
 ErrMax= 3.48D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.72D-13 BMatP= 9.22D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.338D-05-0.646D-06-0.114D-04-0.526D-04-0.269D-04 0.134D-03
 Coeff-Com:  0.293D-04-0.114D-03-0.674D-03 0.682D-03 0.419D-02 0.158D-03
 Coeff-Com: -0.876D-02-0.190D-02 0.179D-01 0.414D-01-0.636D-01-0.290D+00
 Coeff-Com:  0.161D+00 0.114D+01
 Coeff:      0.338D-05-0.646D-06-0.114D-04-0.526D-04-0.269D-04 0.134D-03
 Coeff:      0.293D-04-0.114D-03-0.674D-03 0.682D-03 0.419D-02 0.158D-03
 Coeff:     -0.876D-02-0.190D-02 0.179D-01 0.414D-01-0.636D-01-0.290D+00
 Coeff:      0.161D+00 0.114D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.68D-09 MaxDP=1.47D-06 DE=-2.01D-10 OVMax= 5.33D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.96D-09    CP:  1.00D+00  1.50D+00  2.10D+00  1.35D+00
 E= -2905.10547368439     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 3.01D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2905.10547368443     IErMin=20 ErrMin= 3.01D-08
 ErrMax= 3.01D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.16D-13 BMatP= 3.72D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.684D-05 0.153D-04 0.370D-05-0.556D-04-0.233D-04 0.147D-03
 Coeff-Com: -0.808D-05-0.524D-03-0.995D-03-0.664D-03 0.408D-02 0.299D-02
 Coeff-Com: -0.838D-02-0.108D-01 0.147D-01 0.149D+00-0.147D+00-0.382D+00
 Coeff-Com: -0.104D+00 0.148D+01
 Coeff:      0.684D-05 0.153D-04 0.370D-05-0.556D-04-0.233D-04 0.147D-03
 Coeff:     -0.808D-05-0.524D-03-0.995D-03-0.664D-03 0.408D-02 0.299D-02
 Coeff:     -0.838D-02-0.108D-01 0.147D-01 0.149D+00-0.147D+00-0.382D+00
 Coeff:     -0.104D+00 0.148D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.75D-09 MaxDP=7.19D-07 DE= 3.27D-11 OVMax= 5.79D-07

 Error on total polarization charges =  0.01725
 SCF Done:  E(UBHandHLYP) =  -2905.10547368     A.U. after   25 cycles
            NFock= 25  Conv=0.28D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.900724635781D+03 PE=-1.117964857664D+04 EE= 3.221132613995D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Sat Jul 24 18:32:50 2021, MaxMem=  4294967296 cpu:     11483.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10794195D+03


 **** Warning!!: The largest beta MO coefficient is  0.11753337D+03

 Leave Link  801 at Sat Jul 24 18:32:50 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sat Jul 24 18:32:53 2021, MaxMem=  4294967296 cpu:        46.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 18:32:53 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     275
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 18:47:12 2021, MaxMem=  4294967296 cpu:     13711.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 2.72D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.44D+01 5.15D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.26D-01 1.59D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.60D-03 7.74D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.46D-05 6.87D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.48D-07 4.98D-05.
    106 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.17D-09 5.07D-06.
     34 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.94D-11 4.36D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.84D-13 4.65D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.11D-14 4.77D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 8.00D-16 1.73D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.55D-15
 Solved reduced A of dimension   868 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.06 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 20:13:11 2021, MaxMem=  4294967296 cpu:     82099.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     275
 Leave Link  701 at Sat Jul 24 20:13:34 2021, MaxMem=  4294967296 cpu:       339.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 20:13:34 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 20:23:19 2021, MaxMem=  4294967296 cpu:      9350.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 8.73638985D-01-3.19593181D+00 5.83898733D-01
 Polarizability= 2.40748585D+02-4.15226191D+00 2.18323641D+02
                -6.46388567D+00-1.79366296D+00 1.92101034D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000046609   -0.000088445    0.000004740
      2        6           0.000051772   -0.000006234    0.000000937
      3        6          -0.000009917    0.000018120    0.000000158
      4        1           0.000042407   -0.000032275    0.000002398
      5        1          -0.000009914   -0.000001573   -0.000015576
      6        1          -0.000011644    0.000028717    0.000024558
      7        6           0.000043828    0.000025725   -0.000022768
      8        1          -0.000142597    0.000115567   -0.000180901
      9        1          -0.000045370    0.000060582    0.000055540
     10        1          -0.000000947    0.000050341   -0.000037215
     11        6           0.000223261    0.000035458    0.000186745
     12        8          -0.000365855    0.000361932    0.000118553
     13        7           0.000184972   -0.000070172   -0.000067606
     14        1          -0.000095203   -0.000107628   -0.000050335
     15        1          -0.000100518   -0.000347695    0.000200200
     16       29          -0.000530002    0.000833564    0.000343689
     17        1           0.000110546    0.000065270   -0.000088499
     18        1          -0.000002630    0.000014680    0.000029993
     19        1           0.000114286   -0.000149209    0.000095372
     20        6          -0.000046242   -0.000012579    0.000084715
     21        6          -0.000381256    0.000374264    0.000166237
     22        1          -0.000026543   -0.000047222   -0.000045126
     23        6           0.000042334   -0.000007352    0.000143879
     24        1           0.000006112   -0.000035193   -0.000083918
     25        8          -0.000094333    0.000134500   -0.000028333
     26        6          -0.000600229    0.000109204   -0.000013358
     27        1          -0.000032740   -0.000066509    0.000015235
     28        7           0.000255531   -0.000231131   -0.000325162
     29        6           0.000614167   -0.001327822   -0.000154254
     30        8           0.000445292   -0.000560582   -0.000021754
     31        1           0.000013289    0.000089064   -0.000025832
     32        1           0.000002808    0.000050969    0.000021170
     33       17          -0.000032333   -0.000078423    0.000108169
     34        1           0.000052412    0.000063908   -0.000057102
     35        1           0.000026404   -0.000049786   -0.000108935
     36        8          -0.000136295    0.000074564   -0.000141772
     37        1          -0.000005627   -0.000006326    0.000097463
     38        1           0.000172013    0.000106606   -0.000564986
     39        1           0.000243052    0.000500892    0.000040567
     40        1          -0.000020900    0.000112226    0.000293117
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001327822 RMS     0.000231174
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 20:23:19 2021, MaxMem=  4294967296 cpu:         5.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001898141 RMS     0.000404829
 Search for a local minimum.
 Step number  13 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .40483D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.77D-04 DEPred=-4.97D-04 R= 9.60D-01
 TightC=F SS=  1.41D+00  RLast= 1.05D+00 DXNew= 8.4853D-01 3.1592D+00
 Trust test= 9.60D-01 RLast= 1.05D+00 DXMaxT set to 8.49D-01
 ITU=  1 -1  1  0  0  1  1  0 -1  1  1 -1  0
     Eigenvalues ---   -0.00239  -0.00005   0.00058   0.00125   0.00175
     Eigenvalues ---    0.00224   0.00286   0.00302   0.00327   0.00494
     Eigenvalues ---    0.00762   0.01187   0.01330   0.01934   0.02050
     Eigenvalues ---    0.02240   0.03488   0.03660   0.03754   0.03794
     Eigenvalues ---    0.03961   0.04066   0.04141   0.04354   0.04418
     Eigenvalues ---    0.04584   0.04616   0.04718   0.04758   0.04797
     Eigenvalues ---    0.04818   0.04863   0.04878   0.04894   0.05004
     Eigenvalues ---    0.05088   0.05129   0.05187   0.05457   0.05886
     Eigenvalues ---    0.05954   0.06087   0.06363   0.06434   0.07980
     Eigenvalues ---    0.08723   0.09545   0.09620   0.11147   0.11374
     Eigenvalues ---    0.12620   0.12687   0.12974   0.13145   0.13653
     Eigenvalues ---    0.13823   0.14118   0.14614   0.14966   0.15333
     Eigenvalues ---    0.15596   0.15973   0.16095   0.16141   0.17013
     Eigenvalues ---    0.18481   0.19077   0.19269   0.19830   0.20242
     Eigenvalues ---    0.20410   0.21553   0.25392   0.25486   0.25852
     Eigenvalues ---    0.27177   0.28719   0.30073   0.30581   0.31599
     Eigenvalues ---    0.31944   0.32733   0.34242   0.34554   0.34841
     Eigenvalues ---    0.34870   0.34910   0.34968   0.34993   0.35171
     Eigenvalues ---    0.35283   0.35464   0.35649   0.35687   0.35779
     Eigenvalues ---    0.36142   0.36297   0.36358   0.36510   0.38406
     Eigenvalues ---    0.39909   0.43226   0.46761   0.46879   0.47644
     Eigenvalues ---    0.47881   0.48538   0.51631   0.55044   0.55140
     Eigenvalues ---    0.72461   0.85721   0.88915   1.40990
 Eigenvalue     1 is  -2.39D-03 should be greater than     0.000000 Eigenvector:
                          A72       D89       D95       D92       D90
   1                   -0.31593   0.29910   0.29079   0.27517   0.23974
                          D96       D91       D93       D97       D94
   1                    0.23143   0.21913   0.21581   0.21083   0.19521
 Eigenvalue     2 is  -4.82D-05 should be greater than     0.000000 Eigenvector:
                          D56       D50       D55       D53       D49
   1                   -0.27903  -0.25864  -0.25264  -0.24693  -0.23226
                          D54       D52       D48       D51       D80
   1                   -0.22447  -0.22055  -0.20408  -0.19237   0.16033
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-2.39152112D-03 EMin=-2.39149430D-03
 I=     1 Eig=   -2.39D-03 Dot1=  4.30D-06
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  4.30D-06.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  1.01D-04.
 Quintic linear search produced a step of -0.41878.
 Iteration  1 RMS(Cart)=  0.25012402 RMS(Int)=  0.01009298
 Iteration  2 RMS(Cart)=  0.02803540 RMS(Int)=  0.00084721
 Iteration  3 RMS(Cart)=  0.00032830 RMS(Int)=  0.00083871
 Iteration  4 RMS(Cart)=  0.00000089 RMS(Int)=  0.00083871
 ITry= 1 IFail=0 DXMaxC= 8.96D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91571  -0.00006  -0.00011  -0.00042  -0.00052   2.91519
    R2        2.86416   0.00008  -0.00061  -0.00021  -0.00082   2.86333
    R3        2.78602   0.00060   0.00056  -0.00330  -0.00274   2.78329
    R4        2.05425  -0.00012  -0.00032  -0.00019  -0.00051   2.05374
    R5        2.88159   0.00000   0.00003  -0.00027  -0.00024   2.88135
    R6        2.88335   0.00003  -0.00013   0.00070   0.00057   2.88392
    R7        2.05622  -0.00009  -0.00019   0.00087   0.00068   2.05690
    R8        2.05267  -0.00002  -0.00008   0.00004  -0.00004   2.05263
    R9        2.05108   0.00001   0.00001   0.00007   0.00008   2.05117
   R10        2.04664   0.00001   0.00004   0.00002   0.00006   2.04670
   R11        2.05406  -0.00019  -0.00019   0.00002  -0.00017   2.05390
   R12        2.05263   0.00000   0.00006  -0.00010  -0.00004   2.05259
   R13        2.04996  -0.00002  -0.00005   0.00013   0.00008   2.05005
   R14        2.28073  -0.00030   0.00055  -0.00307  -0.00252   2.27821
   R15        2.47072   0.00015  -0.00062   0.00403   0.00341   2.47413
   R16        1.90490   0.00003   0.00040  -0.00021   0.00019   1.90509
   R17        1.90871   0.00011   0.00056  -0.00063  -0.00007   1.90864
   R18        3.82381   0.00014  -0.00077   0.00655   0.00567   3.82948
   R19        3.82993   0.00045  -0.00084   0.01114   0.01041   3.84034
   R20        4.31596   0.00007   0.00222   0.00945   0.01167   4.32763
   R21        2.05770  -0.00006  -0.00098   0.00170   0.00072   2.05842
   R22        2.04871   0.00003   0.00023   0.00077   0.00100   2.04971
   R23        2.05558  -0.00020  -0.00004  -0.00071  -0.00076   2.05483
   R24        2.88751  -0.00002  -0.00130  -0.00140  -0.00271   2.88480
   R25        2.04935  -0.00003   0.00018  -0.00012   0.00006   2.04941
   R26        2.88664  -0.00002   0.00025  -0.00131  -0.00106   2.88557
   R27        2.92002  -0.00020  -0.00227   0.00357   0.00130   2.92133
   R28        2.05525  -0.00002   0.00009  -0.00020  -0.00011   2.05513
   R29        2.04102   0.00008   0.00149   0.00040   0.00189   2.04291
   R30        2.05023   0.00000   0.00004  -0.00005  -0.00001   2.05022
   R31        2.44993  -0.00009  -0.00061   0.00012  -0.00049   2.44944
   R32        1.81677  -0.00006   0.00005  -0.00011  -0.00006   1.81671
   R33        2.78563   0.00080  -0.00092   0.00064  -0.00028   2.78535
   R34        2.86388   0.00100   0.00006  -0.00336  -0.00330   2.86058
   R35        2.05651   0.00038   0.00044  -0.00021   0.00023   2.05674
   R36        1.90934  -0.00008  -0.00013  -0.00142  -0.00155   1.90779
   R37        1.90341   0.00017   0.00037   0.00053   0.00090   1.90431
   R38        2.29812  -0.00020   0.00026   0.00021   0.00047   2.29859
   R39        1.81499  -0.00005   0.00004  -0.00022  -0.00018   1.81481
    A1        2.02685  -0.00053  -0.00129   0.00825   0.00697   2.03381
    A2        1.95752   0.00032   0.00268  -0.00697  -0.00430   1.95322
    A3        1.89472   0.00013  -0.00032  -0.00005  -0.00037   1.89435
    A4        1.88129   0.00065  -0.00071   0.00258   0.00187   1.88316
    A5        1.82745  -0.00019   0.00034  -0.00531  -0.00496   1.82249
    A6        1.86538  -0.00043  -0.00087   0.00117   0.00030   1.86568
    A7        1.97515  -0.00011  -0.00124   0.00174   0.00050   1.97565
    A8        1.96859   0.00019   0.00065   0.00161   0.00226   1.97085
    A9        1.81146  -0.00001   0.00017  -0.00209  -0.00192   1.80954
   A10        1.94880  -0.00019  -0.00042  -0.00117  -0.00159   1.94722
   A11        1.86512   0.00003   0.00032  -0.00072  -0.00041   1.86471
   A12        1.88399   0.00012   0.00066   0.00037   0.00103   1.88502
   A13        1.94179  -0.00009  -0.00003  -0.00052  -0.00055   1.94125
   A14        1.90753   0.00002   0.00016   0.00051   0.00067   1.90820
   A15        1.95291   0.00005  -0.00004  -0.00048  -0.00051   1.95240
   A16        1.88176   0.00002   0.00016  -0.00007   0.00008   1.88184
   A17        1.89131   0.00001  -0.00017   0.00004  -0.00013   1.89118
   A18        1.88638  -0.00001  -0.00008   0.00055   0.00047   1.88686
   A19        1.96751   0.00029   0.00001   0.00417   0.00418   1.97169
   A20        1.94348  -0.00021  -0.00030  -0.00170  -0.00199   1.94149
   A21        1.91560   0.00001  -0.00007  -0.00051  -0.00058   1.91501
   A22        1.88578  -0.00005   0.00046  -0.00182  -0.00135   1.88443
   A23        1.86828  -0.00007   0.00025  -0.00067  -0.00042   1.86786
   A24        1.87960   0.00002  -0.00035   0.00041   0.00006   1.87966
   A25        2.14694   0.00041  -0.00058   0.00264   0.00205   2.14899
   A26        1.99320  -0.00024   0.00076  -0.00313  -0.00237   1.99083
   A27        2.14222  -0.00017  -0.00014   0.00038   0.00025   2.14246
   A28        1.90165  -0.00045   0.00035  -0.00300   0.00115   1.90280
   A29        1.92017   0.00072   0.00183  -0.00261  -0.00275   1.91741
   A30        1.99673  -0.00026  -0.00940   0.02707   0.01856   2.01529
   A31        1.85715  -0.00021  -0.00089   0.00046  -0.00208   1.85507
   A32        1.91747   0.00049   0.00485  -0.02274  -0.01838   1.89909
   A33        1.86550  -0.00028   0.00385  -0.00093   0.00193   1.86743
   A34        1.65986   0.00015   0.00233  -0.02221  -0.01843   1.64144
   A35        1.66190   0.00036   0.00712  -0.03091  -0.02223   1.63967
   A36        1.89112  -0.00004   0.00084   0.00050   0.00135   1.89247
   A37        1.97665   0.00002  -0.00278  -0.00488  -0.00766   1.96898
   A38        1.87032   0.00001   0.00014  -0.00056  -0.00044   1.86988
   A39        1.93691   0.00011   0.00284   0.00428   0.00712   1.94403
   A40        1.87914   0.00000  -0.00048   0.00156   0.00108   1.88022
   A41        1.90615  -0.00009  -0.00057  -0.00077  -0.00134   1.90481
   A42        1.89204  -0.00013  -0.00182  -0.00530  -0.00710   1.88494
   A43        1.90424  -0.00003   0.00058   0.00315   0.00371   1.90794
   A44        1.88339   0.00002   0.00286  -0.00189   0.00100   1.88439
   A45        1.90058   0.00008   0.00342   0.00572   0.00914   1.90972
   A46        1.92640   0.00005   0.00772   0.00528   0.01305   1.93945
   A47        1.95604   0.00000  -0.01262  -0.00707  -0.01972   1.93632
   A48        1.92592   0.00003  -0.00188  -0.00300  -0.00489   1.92103
   A49        1.97141   0.00006  -0.00221  -0.00065  -0.00287   1.96854
   A50        1.90578  -0.00003   0.00413   0.00255   0.00669   1.91247
   A51        1.89279  -0.00006  -0.00009  -0.00053  -0.00063   1.89216
   A52        1.87943  -0.00001   0.00036   0.00122   0.00159   1.88102
   A53        1.88592   0.00000  -0.00020   0.00055   0.00035   1.88627
   A54        1.92554   0.00002   0.00229   0.00040   0.00269   1.92824
   A55        1.99991  -0.00109   0.01200  -0.00014   0.01188   2.01179
   A56        2.02341  -0.00121  -0.00098  -0.01538  -0.01633   2.00708
   A57        1.89306   0.00033  -0.00254   0.00234  -0.00027   1.89279
   A58        1.84037   0.00190  -0.00193   0.00738   0.00557   1.84594
   A59        1.86458   0.00003  -0.00463   0.00301  -0.00163   1.86296
   A60        1.82924   0.00022  -0.00369   0.00440   0.00070   1.82994
   A61        1.97602   0.00181  -0.01171   0.04175   0.02917   2.00519
   A62        1.84278   0.00046   0.01409  -0.04904  -0.03451   1.80827
   A63        1.92840  -0.00148   0.00137   0.01371   0.01538   1.94378
   A64        1.92778  -0.00122   0.00185  -0.00094   0.00242   1.93021
   A65        1.92876   0.00026  -0.00242  -0.00184  -0.00637   1.92239
   A66        1.85449   0.00005  -0.00205  -0.00866  -0.01015   1.84434
   A67        2.03459  -0.00048   0.00075  -0.00236  -0.00161   2.03297
   A68        2.12604  -0.00025   0.00399  -0.00095   0.00304   2.12907
   A69        2.12213   0.00074  -0.00467   0.00345  -0.00123   2.12090
   A70        1.91906  -0.00006  -0.00006  -0.00234  -0.00240   1.91666
   A71        3.32176   0.00051   0.00945  -0.05312  -0.04066   3.28110
   A72        3.11302   0.00131   0.03332  -0.18956  -0.15473   2.95830
    D1       -1.34023   0.00028  -0.00332   0.00564   0.00232  -1.33791
    D2        0.89328   0.00008  -0.00440   0.00692   0.00252   0.89580
    D3        2.92775   0.00031  -0.00320   0.00691   0.00370   2.93145
    D4        2.76906  -0.00046  -0.00360   0.00129  -0.00231   2.76675
    D5       -1.28062  -0.00066  -0.00469   0.00258  -0.00211  -1.28273
    D6        0.75385  -0.00043  -0.00349   0.00256  -0.00093   0.75292
    D7        0.71189  -0.00020  -0.00392   0.00403   0.00011   0.71200
    D8        2.94540  -0.00040  -0.00501   0.00531   0.00031   2.94571
    D9       -1.30331  -0.00017  -0.00381   0.00530   0.00149  -1.30183
   D10       -2.40605  -0.00049   0.00842  -0.01823  -0.00982  -2.41587
   D11        0.77814  -0.00028   0.00735  -0.01525  -0.00791   0.77023
   D12       -0.19353   0.00008   0.01045  -0.01912  -0.00867  -0.20219
   D13        2.99067   0.00029   0.00938  -0.01615  -0.00676   2.98391
   D14        1.78820  -0.00022   0.00932  -0.01916  -0.00984   1.77836
   D15       -1.31079  -0.00001   0.00825  -0.01619  -0.00794  -1.31873
   D16       -1.38079  -0.00026   0.01277  -0.03628  -0.02226  -1.40305
   D17        0.64894  -0.00037   0.01293  -0.03893  -0.02565   0.62329
   D18        2.74883  -0.00037   0.01281  -0.02346  -0.01226   2.73657
   D19        2.64996  -0.00031   0.01302  -0.04394  -0.02966   2.62030
   D20       -1.60350  -0.00042   0.01318  -0.04659  -0.03305  -1.63655
   D21        0.49639  -0.00042   0.01306  -0.03111  -0.01966   0.47673
   D22        0.69374  -0.00019   0.01336  -0.03958  -0.02497   0.66877
   D23        2.72347  -0.00030   0.01352  -0.04224  -0.02836   2.69511
   D24       -1.45983  -0.00030   0.01340  -0.02676  -0.01497  -1.47480
   D25       -0.89316   0.00001  -0.00270   0.00556   0.00286  -0.89030
   D26       -2.96921   0.00002  -0.00297   0.00564   0.00267  -2.96654
   D27        1.22526  -0.00001  -0.00296   0.00491   0.00195   1.22721
   D28       -3.13692   0.00001  -0.00218   0.00287   0.00069  -3.13623
   D29        1.07022   0.00002  -0.00246   0.00295   0.00049   1.07071
   D30       -1.01850  -0.00001  -0.00245   0.00223  -0.00022  -1.01872
   D31        1.08984  -0.00004  -0.00294   0.00350   0.00056   1.09040
   D32       -0.98621  -0.00003  -0.00322   0.00359   0.00037  -0.98584
   D33       -3.07493  -0.00006  -0.00321   0.00286  -0.00035  -3.07528
   D34        0.91780   0.00006   0.00347  -0.00524  -0.00178   0.91603
   D35       -1.20504   0.00007   0.00307  -0.00462  -0.00155  -1.20659
   D36        2.99854   0.00017   0.00374  -0.00374   0.00000   2.99854
   D37       -3.11814  -0.00009   0.00196  -0.00249  -0.00053  -3.11868
   D38        1.04220  -0.00008   0.00156  -0.00187  -0.00031   1.04189
   D39       -1.03741   0.00001   0.00223  -0.00099   0.00124  -1.03617
   D40       -1.07308  -0.00010   0.00251  -0.00381  -0.00130  -1.07438
   D41        3.08726  -0.00009   0.00212  -0.00319  -0.00107   3.08619
   D42        1.00766   0.00001   0.00278  -0.00231   0.00048   1.00814
   D43        3.09481  -0.00016  -0.00039   0.00016  -0.00024   3.09457
   D44       -0.00431   0.00003  -0.00145   0.00306   0.00161  -0.00270
   D45        1.41811  -0.00040  -0.02430  -0.06858  -0.09004   1.32807
   D46       -0.72693  -0.00001  -0.02167  -0.06662  -0.09054  -0.81747
   D47       -2.73504   0.00015  -0.02525  -0.05520  -0.07998  -2.81502
   D48       -1.58392  -0.00065  -0.04719  -0.10200  -0.15416  -1.73808
   D49        2.62273  -0.00064  -0.05801  -0.06147  -0.12221   2.50051
   D50        0.57421  -0.00045  -0.07069   0.00620  -0.06638   0.50783
   D51        2.48498  -0.00029  -0.04376  -0.10559  -0.14814   2.33683
   D52        0.40844  -0.00029  -0.05457  -0.06506  -0.11620   0.29224
   D53       -1.64008  -0.00009  -0.06725   0.00261  -0.06037  -1.70045
   D54        0.49931  -0.00037  -0.05352  -0.05134  -0.10653   0.39278
   D55       -1.57723  -0.00037  -0.06433  -0.01081  -0.07458  -1.65181
   D56        2.65744  -0.00017  -0.07701   0.05687  -0.01875   2.63869
   D57       -3.03430  -0.00055  -0.03084   0.01369  -0.01607  -3.05037
   D58        1.13779  -0.00041  -0.03547   0.02326  -0.01238   1.12541
   D59       -0.86031   0.00000  -0.04151   0.05321   0.01084  -0.84947
   D60       -0.93894  -0.00001   0.00595   0.01560   0.02153  -0.91741
   D61       -3.00867   0.00006   0.00436   0.01163   0.01601  -2.99266
   D62        1.12037  -0.00002   0.01282   0.01317   0.02596   1.14634
   D63       -3.07045  -0.00005   0.00474   0.01528   0.02002  -3.05043
   D64        1.14301   0.00002   0.00316   0.01130   0.01449   1.15750
   D65       -1.01113  -0.00007   0.01161   0.01285   0.02445  -0.98668
   D66        1.14378  -0.00005   0.00396   0.01124   0.01520   1.15898
   D67       -0.92595   0.00001   0.00238   0.00727   0.00968  -0.91627
   D68       -3.08009  -0.00007   0.01083   0.00882   0.01963  -3.06046
   D69       -3.13301   0.00002   0.03665   0.00235   0.03899  -3.09403
   D70        1.02830   0.00003   0.03964   0.00567   0.04528   1.07359
   D71       -1.07051   0.00001   0.03848   0.00361   0.04207  -1.02844
   D72       -1.07096  -0.00011   0.03677   0.00107   0.03787  -1.03309
   D73        3.09036  -0.00010   0.03976   0.00438   0.04417   3.13453
   D74        0.99155  -0.00011   0.03860   0.00233   0.04095   1.03250
   D75        1.06540   0.00001   0.04050   0.00706   0.04756   1.11296
   D76       -1.05647   0.00002   0.04349   0.01038   0.05386  -1.00261
   D77        3.12790   0.00001   0.04233   0.00832   0.05064  -3.10464
   D78        1.31721   0.00042   0.07439   0.03894   0.11327   1.43048
   D79       -0.83375  -0.00024   0.06723   0.04197   0.10922  -0.72453
   D80       -2.88479   0.00000   0.07434   0.04435   0.11866  -2.76613
   D81       -0.74741   0.00053   0.07037   0.04348   0.11381  -0.63359
   D82       -2.89837  -0.00013   0.06321   0.04651   0.10977  -2.78861
   D83        1.33377   0.00011   0.07032   0.04888   0.11920   1.45298
   D84       -2.86901   0.00040   0.06936   0.03729   0.10663  -2.76238
   D85        1.26321  -0.00027   0.06219   0.04032   0.10258   1.36579
   D86       -0.78783  -0.00003   0.06931   0.04270   0.11202  -0.67581
   D87       -3.10276  -0.00001   0.00195  -0.00741  -0.00545  -3.10821
   D88        0.00779   0.00013   0.00452  -0.00220   0.00232   0.01011
   D89       -2.68562  -0.00077  -0.07410   0.17946   0.10458  -2.58103
   D90       -0.62330   0.00016  -0.06270   0.14384   0.08134  -0.54196
   D91        1.42378  -0.00038  -0.06558   0.13148   0.06649   1.49027
   D92       -0.43922  -0.00162  -0.06815   0.16510   0.09619  -0.34304
   D93        1.62310  -0.00069  -0.05676   0.12949   0.07294   1.69604
   D94       -2.61301  -0.00123  -0.05963   0.11712   0.05809  -2.55492
   D95        1.50050  -0.00054  -0.07497   0.17447   0.09871   1.59921
   D96       -2.72036   0.00039  -0.06357   0.13886   0.07546  -2.64490
   D97       -0.67329  -0.00015  -0.06645   0.12650   0.06061  -0.61268
   D98       -0.68897  -0.00040   0.10310  -0.07448   0.02863  -0.66035
   D99        2.48359  -0.00052   0.10040  -0.07960   0.02081   2.50440
   D100      -2.92133   0.00036   0.08942  -0.06923   0.02018  -2.90114
   D101       0.25124   0.00024   0.08673  -0.07434   0.01237   0.26361
   D102       1.39717  -0.00053   0.09679  -0.07734   0.01946   1.41662
   D103      -1.71346  -0.00065   0.09410  -0.08246   0.01165  -1.70181
         Item               Value     Threshold  Converged?
 Maximum Force            0.001898     0.000450     NO 
 RMS     Force            0.000405     0.000300     NO 
 Maximum Displacement     0.895526     0.001800     NO 
 RMS     Displacement     0.255034     0.001200     NO 
 Predicted change in Energy=-6.237946D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 20:23:21 2021, MaxMem=  4294967296 cpu:        20.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.966116   -0.167420    0.435360
      2          6           0       -4.066662   -1.072860   -0.155188
      3          6           0       -5.454551   -0.443730   -0.102162
      4          1           0       -5.684305   -0.081624    0.895803
      5          1           0       -6.197712   -1.190284   -0.363944
      6          1           0       -5.549337    0.383115   -0.795256
      7          6           0       -3.732719   -1.577688   -1.556126
      8          1           0       -2.756296   -2.051466   -1.614687
      9          1           0       -3.757254   -0.769798   -2.281735
     10          1           0       -4.463898   -2.318283   -1.862343
     11          6           0       -2.500106    0.984613   -0.431544
     12          8           0       -1.341778    1.300481   -0.540705
     13          7           0       -1.778376   -0.938636    0.840067
     14          1           0       -1.950518   -1.359004    1.740057
     15          1           0       -1.628414   -1.701369    0.195187
     16         29           0       -0.046988    0.110603    0.929419
     17          1           0        4.281700   -0.881425    0.341831
     18          1           0        4.291354    0.870622    2.062075
     19          1           0        4.554866    2.113482    0.841227
     20          6           0        4.721610    1.067227    1.086005
     21          6           0        4.170551    0.146802   -0.000076
     22          1           0        4.908738    1.376750   -1.611378
     23          6           0        4.972106    0.341245   -1.285133
     24          1           0        4.630483   -0.292390   -2.091667
     25          8           0        2.559900   -1.364906   -1.843153
     26          6           0        2.666376    0.408931   -0.242051
     27          1           0        5.791885    0.914698    1.171970
     28          7           0        1.884232    0.742471    0.961905
     29          6           0        1.920369   -0.722285   -0.916792
     30          8           0        0.772677   -0.993858   -0.619159
     31          1           0        1.998527   -2.041624   -2.231907
     32          1           0        6.016997    0.115855   -1.099448
     33         17           0       -0.582018    1.137393    2.905256
     34          1           0       -4.082910   -1.929506    0.516114
     35          1           0       -3.354368    0.308381    1.332015
     36          8           0       -3.471531    1.642610   -1.012501
     37          1           0       -3.112365    2.381254   -1.510189
     38          1           0        2.568918    1.252496   -0.922838
     39          1           0        2.270387    0.284297    1.774416
     40          1           0        1.944257    1.730250    1.152128
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542650   0.000000
     3  C    2.560778   1.524746   0.000000
     4  H    2.758245   2.168847   1.086205   0.000000
     5  H    3.482578   2.144467   1.085431   1.754901   0.000000
     6  H    2.913851   2.174367   1.083068   1.758943   1.755564
     7  C    2.557842   1.526105   2.522811   3.472585   2.765424
     8  H    2.792194   2.192001   3.486133   4.330828   3.761560
     9  H    2.893331   2.170204   2.781668   3.779399   3.132183
    10  H    3.485542   2.150175   2.755645   3.754917   2.554152
    11  C    1.515212   2.600705   3.298091   3.610794   4.290342
    12  O    2.397062   3.634056   4.488819   4.778212   5.460334
    13  N    1.472851   2.498961   3.827139   3.999232   4.587320
    14  H    2.038026   2.855153   4.063218   4.035546   4.742778
    15  H    2.049422   2.542212   4.038489   4.423199   4.631665
    16  Cu   2.973668   4.328365   5.532918   5.640694   6.418450
    17  H    7.283502   8.365335   9.756193  10.013382  10.507692
    18  H    7.509634   8.862833  10.069464  10.088643  10.961451
    19  H    7.869715   9.245343  10.373897  10.471966  11.313056
    20  C    7.813375   9.129856  10.356109  10.470869  11.244123
    21  C    7.156840   8.328465   9.643741   9.898129  10.460453
    22  H    8.281723   9.416947  10.629659  10.982958  11.467301
    23  C    8.138440   9.218232  10.522870  10.885513  11.311896
    24  H    8.006860   8.944239  10.280513  10.740775  11.001865
    25  O    6.096101   6.844403   8.252941   8.781549   8.883373
    26  C    5.702284   6.894713   8.166766   8.442111   9.008019
    27  H    8.855290  10.144096  11.399608  11.522667  12.269491
    28  N    4.962966   6.321113   7.509797   7.613558   8.414942
    29  C    5.100385   6.045452   7.425003   7.843916   8.150332
    30  O    3.971598   4.862172   6.272822   6.694766   6.977825
    31  H    5.939246   6.483655   7.914383   8.523501   8.449402
    32  H    9.117686  10.197296  11.528405  11.871836  12.306343
    33  Cl   3.672445   5.137537   5.940210   5.617583   6.902302
    34  H    2.087750   1.088464   2.114520   2.474530   2.406936
    35  H    1.086792   2.151038   2.652038   2.402288   3.634127
    36  O    2.372330   2.909114   3.018924   3.392783   3.984718
    37  H    3.209717   3.831137   3.930510   4.297609   4.856864
    38  H    5.873455   7.073012   8.241769   8.555876   9.117749
    39  H    5.423845   6.761912   7.982872   8.011429   8.857521
    40  H    5.312878   6.760004   7.812925   7.844969   8.781780
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.779167   0.000000
     8  H    3.794697   1.086875   0.000000
     9  H    2.598151   1.086185   1.757709   0.000000
    10  H    3.100710   1.084837   1.745975   1.753009   0.000000
    11  C    3.129200   3.057680   3.268522   2.842814   4.100340
    12  O    4.313920   3.877053   3.793395   3.626536   4.958811
    13  N    4.317575   3.157465   2.867148   3.700016   4.051972
    14  H    4.734373   3.753517   3.518962   4.448176   4.496063
    15  H    4.549690   2.740528   2.161095   3.396311   3.557243
    16  Cu   5.772747   4.755300   4.299694   4.985247   5.762163
    17  H    9.977039   8.265467   7.397997   8.456970   9.132822
    18  H   10.258713   9.136266   8.469153   9.291919  10.110618
    19  H   10.381096   9.383821   8.765352   9.335820  10.406149
    20  C   10.464201   9.244031   8.540437   9.306314  10.223893
    21  C    9.755223   8.237527   7.444499   8.300375   9.170518
    22  H   10.536825   9.132719   8.396751   8.953015  10.077826
    23  C   10.532924   8.917944   8.097029   8.856035   9.820613
    24  H   10.284246   8.478322   7.608309   8.403462   9.320118
    25  O    8.361422   6.302755   5.365213   6.360263   7.088232
    26  C    8.234357   6.828021   6.110897   6.841984   7.804092
    27  H   11.522841  10.216290   9.467576  10.293282  11.173196
    28  N    7.646875   6.578280   5.998285   6.680908   7.592322
    29  C    7.552032   5.753075   4.911719   5.839583   6.648319
    30  O    6.472629   4.638681   3.816185   4.830594   5.542683
    31  H    8.056896   5.789568   4.794726   5.894831   6.478893
    32  H   11.573419   9.906241   9.051708   9.885250  10.786853
    33  Cl   6.239950   6.099387   5.943585   6.373726   7.052708
    34  H    3.036168   2.130866   2.512985   3.046135   2.439950
    35  H    3.057573   3.470125   3.822254   3.792622   4.281862
    36  O    2.439426   3.276289   3.810563   2.740859   4.170815
    37  H    3.231488   4.007514   4.448225   3.307612   4.902683
    38  H    8.165669   6.936976   6.304976   6.779139   7.943150
    39  H    8.231711   7.113142   6.496873   7.341386   8.083937
    40  H    7.858818   7.106698   6.637156   7.109774   8.157334
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.205576   0.000000
    13  N    2.415942   2.666606   0.000000
    14  H    3.241980   3.556023   1.008129   0.000000
    15  H    2.892600   3.103997   1.010010   1.614803   0.000000
    16  Cu   2.938350   2.292063   2.026472   2.537776   2.514607
    17  H    7.076235   6.096153   6.080792   6.404972   5.968523
    18  H    7.235679   6.220242   6.450452   6.635954   6.718933
    19  H    7.257198   6.110738   7.030318   7.428733   7.294066
    20  C    7.379903   6.282139   6.806892   7.129633   6.984375
    21  C    6.736895   5.657652   6.105223   6.539343   6.089488
    22  H    7.512440   6.342011   7.489198   8.109615   7.448010
    23  C    7.548277   6.429575   7.191910   7.743729   7.066151
    24  H    7.431826   6.372646   7.077158   7.689561   6.810926
    25  O    5.754697   4.901402   5.118790   5.760495   4.670119
    26  C    5.201909   4.116960   4.768934   5.326355   4.805182
    27  H    8.445902   7.346511   7.800888   8.089329   7.928351
    28  N    4.606816   3.602271   4.031831   4.441512   4.347286
    29  C    4.763357   3.856764   4.100497   4.737935   3.845642
    30  O    3.828924   3.121068   2.939432   3.621467   2.632294
    31  H    5.712891   5.018712   4.991853   5.642466   4.377358
    32  H    8.587309   7.474430   8.101944   8.585994   7.964339
    33  Cl   3.851836   3.532489   3.163254   3.076114   4.061772
    34  H    3.448973   4.366176   2.529358   2.524006   2.485879
    35  H    2.072967   2.922646   2.069014   2.217536   2.882775
    36  O    1.309251   2.208051   3.600224   4.347383   4.004720
    37  H    1.867871   2.289748   4.280759   5.089549   4.666714
    38  H    5.099817   3.929615   5.177630   5.859714   5.252894
    39  H    5.302293   4.409099   4.331403   4.529643   4.651612
    40  H    4.776647   3.721345   4.591114   5.005839   5.045367
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.479611   0.000000
    18  H    4.547719   2.455403   0.000000
    19  H    5.019597   3.048521   1.761990   0.000000
    20  C    4.866125   2.131797   1.084660   1.087368   0.000000
    21  C    4.318901   1.089268   2.188830   2.173319   1.526571
    22  H    5.711217   3.050829   3.759200   2.585202   2.721525
    23  C    5.490786   2.149091   3.456511   2.799343   2.492407
    24  H    5.582839   2.527949   4.326798   3.794181   3.457523
    25  O    4.081684   2.823562   4.821444   4.825449   4.378153
    26  C    2.970469   2.148303   2.857045   2.765027   2.533983
    27  H    5.898969   2.489146   1.745229   1.754049   1.084501
    28  N    2.032221   2.961314   2.649723   3.004416   2.858597
    29  C    2.823595   2.680549   4.127053   4.251209   3.880786
    30  O    2.071178   3.639970   4.800665   5.108154   4.769667
    31  H    4.337072   3.630850   5.672435   5.765755   5.299876
    32  H    6.394391   2.466395   3.680047   3.145562   2.712811
    33  Cl   2.290085   5.856837   4.952966   5.621436   5.607412
    34  H    4.541095   8.431818   8.964319   9.542674   9.317981
    35  H    3.337659   7.791383   7.701050   8.127438   8.115282
    36  O    4.224404   8.265444   8.385187   8.251125   8.477166
    37  H    4.528142   8.291396   8.358117   8.024169   8.356916
    38  H    3.402608   3.014403   3.467322   2.792349   2.950230
    39  H    2.472735   2.730675   2.123871   3.071742   2.663716
    40  H    2.576414   3.597369   2.660042   2.656841   2.856162
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.157310   0.000000
    23  C    1.526980   1.087530   0.000000
    24  H    2.186134   1.759015   1.081063   0.000000
    25  O    2.876871   3.617656   3.006838   2.345072   0.000000
    26  C    1.545899   2.799985   2.531598   2.787587   2.391936
    27  H    2.142914   2.956428   2.652969   3.668412   4.973257
    28  N    2.550977   4.021409   3.839938   4.235225   3.572942
    29  C    2.580504   3.717358   3.252671   2.984938   1.296189
    30  O    3.637295   4.869423   4.456593   4.188437   2.197727
    31  H    3.806307   4.532072   3.926401   3.163334   0.961363
    32  H    2.149171   1.755040   1.084932   1.753164   3.833702
    33  Cl   5.657663   7.113767   7.002965   7.360957   6.219368
    34  H    8.526262   9.813628   9.507582   9.241423   7.071905
    35  H    7.643624   8.836510   8.728157   8.708638   6.918103
    36  O    7.852634   8.405846   8.547683   8.399491   6.790677
    37  H    7.766214   8.084390   8.340920   8.212075   6.805818
    38  H    2.153898   2.442188   2.595563   2.828937   2.774500
    39  H    2.603527   4.429215   4.082079   4.566094   3.986288
    40  H    2.965007   4.068178   4.127644   4.672161   4.350944
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.467572   0.000000
    28  N    1.473943   3.917083   0.000000
    29  C    1.513754   4.693748   2.382503   0.000000
    30  O    2.386655   5.660669   2.598106   1.216361   0.000000
    31  H    3.226573   5.892011   4.238477   1.864482   2.280675
    32  H    3.470977   2.418298   4.660640   4.185475   5.381917
    33  Cl   4.581296   6.609124   3.164644   4.932383   4.335774
    34  H    7.183034  10.297146   6.553242   6.288877   5.073560
    35  H    6.223919   9.167725   5.269569   5.825999   4.747148
    36  O    6.307889   9.545294   5.778644   5.888503   5.011884
    37  H    6.236352   9.414373   5.810580   5.942431   5.222917
    38  H    1.088380   3.858736   2.069101   2.078560   2.892198
    39  H    2.058757   3.627849   1.009561   2.894533   3.099358
    40  H    2.052091   3.933161   1.007717   3.208727   3.454102
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.699498   0.000000
    33  Cl   6.569309   7.786411   0.000000
    34  H    6.674434  10.430804   5.231646   0.000000
    35  H    6.846719   9.683572   3.293672   2.490905   0.000000
    36  O    6.706867   9.610968   4.894216   3.933251   2.700120
    37  H    6.797348   9.415200   5.238893   4.861123   3.526115
    38  H    3.590298   3.634885   4.959431   7.512825   6.407889
    39  H    4.640522   4.724886   3.184775   6.844607   5.642178
    40  H    5.067709   4.925756   3.131614   7.079906   5.489035
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960358   0.000000
    38  H    6.053697   5.822031   0.000000
    39  H    6.525453   6.645290   2.881269   0.000000
    40  H    5.833014   5.751623   2.218994   1.607601   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.06D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.841719    0.185955    0.203686
      2          6           0       -3.997443   -0.719246    0.677692
      3          6           0       -5.345156   -0.337430    0.075414
      4          1           0       -5.547372    0.722013    0.203991
      5          1           0       -6.132843   -0.889414    0.578429
      6          1           0       -5.394506   -0.568278   -0.981615
      7          6           0       -3.701971   -2.205246    0.494675
      8          1           0       -2.755785   -2.507076    0.936182
      9          1           0       -3.682505   -2.475945   -0.557057
     10          1           0       -4.477592   -2.794288    0.972497
     11          6           0       -2.312916   -0.067458   -1.193459
     12          8           0       -1.138490   -0.056344   -1.465508
     13          7           0       -1.699675    0.151193    1.133105
     14          1           0       -1.891450    0.761444    1.912297
     15          1           0       -1.598945   -0.777009    1.518352
     16         29           0        0.091502    0.657614    0.331973
     17          1           0        4.350192   -0.460859    1.156291
     18          1           0        4.473642    1.871718    0.399424
     19          1           0        4.803720    1.352754   -1.251736
     20          6           0        4.909341    1.082547   -0.203786
     21          6           0        4.298450   -0.286912    0.082247
     22          1           0        5.099398   -1.173547   -1.713956
     23          6           0        5.102923   -1.363190   -0.643094
     24          1           0        4.719713   -2.359379   -0.471468
     25          8           0        2.590459   -2.565835    0.489268
     26          6           0        2.811186   -0.332040   -0.337052
     27          1           0        5.969120    1.053844    0.024658
     28          7           0        2.057023    0.914868   -0.115768
     29          6           0        1.995472   -1.427411    0.315808
     30          8           0        0.835353   -1.251291    0.636184
     31          1           0        1.987674   -3.204170    0.880927
     32          1           0        6.133592   -1.336179   -0.305354
     33         17           0       -0.370442    2.900498    0.308096
     34          1           0       -4.060823   -0.517854    1.745483
     35          1           0       -3.195959    1.213043    0.176849
     36          8           0       -3.246750   -0.248194   -2.093141
     37          1           0       -2.847105   -0.361061   -2.959070
     38          1           0        2.760231   -0.544185   -1.403339
     39          1           0        2.419810    1.412011    0.684512
     40          1           0        2.176732    1.536638   -0.899710
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5890983      0.1781478      0.1542246
 Leave Link  202 at Sat Jul 24 20:23:21 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2140.3270594179 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2762
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.46D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     188
 GePol: Fraction of low-weight points (<1% of avg)   =       6.81%
 GePol: Cavity surface area                          =    370.818 Ang**2
 GePol: Cavity volume                                =    400.164 Ang**3
 Leave Link  301 at Sat Jul 24 20:23:21 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.76D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   587   587   587   587   587 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sat Jul 24 20:23:25 2021, MaxMem=  4294967296 cpu:        52.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 20:23:25 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998864   -0.047022   -0.007561   -0.001345 Ang=  -5.46 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75929083323    
 Leave Link  401 at Sat Jul 24 20:23:33 2021, MaxMem=  4294967296 cpu:       111.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22885932.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.44D-15 for    127.
 Iteration    1 A*A^-1 deviation from orthogonality  is 7.08D-15 for   1967    488.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.88D-15 for    334.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.72D-07 for   1862   1836.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.15D-14 for    334.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.15D-14 for   1836    641.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    166.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.90D-16 for   2718   2591.
 E= -2904.93304292971    
 DIIS: error= 7.77D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.93304292971     IErMin= 1 ErrMin= 7.77D-03
 ErrMax= 7.77D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-01 BMatP= 4.87D-01
 IDIUse=3 WtCom= 9.22D-01 WtEn= 7.77D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.473 Goal=   None    Shift=    0.000
 Gap=     0.472 Goal=   None    Shift=    0.000
 GapD=    0.472 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.47D-03 MaxDP=1.32D+00              OVMax= 5.45D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.46D-03    CP:  8.23D-01
 E= -2905.09865505250     Delta-E=       -0.165612122796 Rises=F Damp=F
 DIIS: error= 1.69D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09865505250     IErMin= 2 ErrMin= 1.69D-03
 ErrMax= 1.69D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-02 BMatP= 4.87D-01
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.69D-02
 Coeff-Com: -0.101D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.997D-01 0.110D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.59D-04 MaxDP=1.76D-01 DE=-1.66D-01 OVMax= 1.36D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.59D-04    CP:  8.06D-01  1.09D+00
 E= -2905.10349915158     Delta-E=       -0.004844099075 Rises=F Damp=F
 DIIS: error= 9.43D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10349915158     IErMin= 3 ErrMin= 9.43D-04
 ErrMax= 9.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-03 BMatP= 1.21D-02
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.43D-03
 Coeff-Com: -0.575D-01 0.487D+00 0.571D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.569D-01 0.482D+00 0.575D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.83D-04 MaxDP=3.76D-02 DE=-4.84D-03 OVMax= 7.22D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.42D-04    CP:  8.10D-01  1.09D+00  9.13D-01
 E= -2905.10430908190     Delta-E=       -0.000809930328 Rises=F Damp=F
 DIIS: error= 4.53D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10430908190     IErMin= 4 ErrMin= 4.53D-04
 ErrMax= 4.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-04 BMatP= 5.45D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.53D-03
 Coeff-Com: -0.169D-02-0.387D-01 0.269D+00 0.771D+00
 Coeff-En:   0.000D+00 0.000D+00 0.129D-01 0.987D+00
 Coeff:     -0.168D-02-0.385D-01 0.268D+00 0.772D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.32D-05 MaxDP=1.24D-02 DE=-8.10D-04 OVMax= 2.10D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.31D-05    CP:  8.09D-01  1.09D+00  1.02D+00  1.13D+00
 E= -2905.10444878856     Delta-E=       -0.000139706653 Rises=F Damp=F
 DIIS: error= 2.34D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10444878856     IErMin= 5 ErrMin= 2.34D-04
 ErrMax= 2.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 8.76D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03
 Coeff-Com:  0.261D-02-0.526D-01 0.114D+00 0.432D+00 0.503D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.260D-02-0.525D-01 0.114D+00 0.431D+00 0.505D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.05D-05 MaxDP=2.37D-03 DE=-1.40D-04 OVMax= 1.24D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.68D-05    CP:  8.09D-01  1.09D+00  1.03D+00  1.08D+00  8.80D-01
 E= -2905.10446676464     Delta-E=       -0.000017976085 Rises=F Damp=F
 DIIS: error= 1.47D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10446676464     IErMin= 6 ErrMin= 1.47D-04
 ErrMax= 1.47D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 1.27D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03
 Coeff-Com:  0.131D-02-0.165D-01 0.595D-02 0.595D-01 0.208D+00 0.742D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.131D-02-0.165D-01 0.594D-02 0.594D-01 0.207D+00 0.743D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.02D-06 MaxDP=1.04D-03 DE=-1.80D-05 OVMax= 1.18D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.52D-06    CP:  8.09D-01  1.09D+00  1.04D+00  1.09D+00  9.36D-01
                    CP:  1.11D+00
 E= -2905.10447273844     Delta-E=       -0.000005973800 Rises=F Damp=F
 DIIS: error= 1.36D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10447273844     IErMin= 7 ErrMin= 1.36D-04
 ErrMax= 1.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-06 BMatP= 1.19D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03
 Coeff-Com:  0.485D-04 0.456D-02-0.254D-01-0.780D-01-0.193D-01 0.368D+00
 Coeff-Com:  0.750D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.484D-04 0.455D-02-0.254D-01-0.779D-01-0.193D-01 0.368D+00
 Coeff:      0.750D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.29D-06 MaxDP=7.15D-04 DE=-5.97D-06 OVMax= 1.25D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.23D-06    CP:  8.09D-01  1.09D+00  1.04D+00  1.10D+00  9.91D-01
                    CP:  1.16D+00  1.24D+00
 E= -2905.10447757418     Delta-E=       -0.000004835738 Rises=F Damp=F
 DIIS: error= 1.22D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10447757418     IErMin= 8 ErrMin= 1.22D-04
 ErrMax= 1.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-06 BMatP= 5.02D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03
 Coeff-Com: -0.421D-03 0.615D-02-0.421D-02-0.274D-01-0.671D-01-0.180D+00
 Coeff-Com:  0.799D-01 0.119D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.420D-03 0.614D-02-0.420D-02-0.274D-01-0.670D-01-0.180D+00
 Coeff:      0.798D-01 0.119D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.46D-06 MaxDP=6.51D-04 DE=-4.84D-06 OVMax= 1.71D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.66D-06    CP:  8.09D-01  1.09D+00  1.04D+00  1.10D+00  1.04D+00
                    CP:  1.20D+00  1.58D+00  1.69D+00
 E= -2905.10448285685     Delta-E=       -0.000005282671 Rises=F Damp=F
 DIIS: error= 1.03D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10448285685     IErMin= 9 ErrMin= 1.03D-04
 ErrMax= 1.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-06 BMatP= 2.41D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03
 Coeff-Com: -0.683D-04-0.348D-02 0.204D-01 0.632D-01 0.119D-01-0.300D+00
 Coeff-Com: -0.658D+00-0.271D-01 0.189D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.683D-04-0.348D-02 0.203D-01 0.631D-01 0.119D-01-0.299D+00
 Coeff:     -0.657D+00-0.271D-01 0.189D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.04D-05 MaxDP=8.27D-04 DE=-5.28D-06 OVMax= 3.19D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.69D-06    CP:  8.09D-01  1.09D+00  1.04D+00  1.10D+00  1.08D+00
                    CP:  1.24D+00  2.19D+00  2.93D+00  2.66D+00
 E= -2905.10449033334     Delta-E=       -0.000007476489 Rises=F Damp=F
 DIIS: error= 6.52D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10449033334     IErMin=10 ErrMin= 6.52D-05
 ErrMax= 6.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-07 BMatP= 1.66D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.423D-03-0.872D-02 0.148D-01 0.616D-01 0.821D-01 0.225D-01
 Coeff-Com: -0.413D+00-0.131D+01 0.102D+01 0.153D+01
 Coeff:      0.423D-03-0.872D-02 0.148D-01 0.616D-01 0.821D-01 0.225D-01
 Coeff:     -0.413D+00-0.131D+01 0.102D+01 0.153D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.40D-05 MaxDP=1.22D-03 DE=-7.48D-06 OVMax= 4.12D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.02D-05    CP:  8.09D-01  1.09D+00  1.04D+00  1.10D+00  1.14D+00
                    CP:  1.21D+00  2.97D+00  3.00D+00  3.00D+00  2.04D+00
 E= -2905.10449508847     Delta-E=       -0.000004755130 Rises=F Damp=F
 DIIS: error= 1.46D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10449508847     IErMin=11 ErrMin= 1.46D-05
 ErrMax= 1.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-08 BMatP= 8.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.981D-04-0.120D-02-0.467D-03 0.190D-02 0.161D-01 0.536D-01
 Coeff-Com:  0.332D-01-0.269D+00-0.128D+00 0.331D+00 0.963D+00
 Coeff:      0.981D-04-0.120D-02-0.467D-03 0.190D-02 0.161D-01 0.536D-01
 Coeff:      0.332D-01-0.269D+00-0.128D+00 0.331D+00 0.963D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.15D-06 MaxDP=2.61D-04 DE=-4.76D-06 OVMax= 7.54D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.46D-06    CP:  8.09D-01  1.09D+00  1.04D+00  1.10D+00  1.16D+00
                    CP:  1.23D+00  3.00D+00  3.00D+00  3.00D+00  2.37D+00
                    CP:  1.20D+00
 E= -2905.10449532997     Delta-E=       -0.000000241504 Rises=F Damp=F
 DIIS: error= 9.29D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10449532997     IErMin=12 ErrMin= 9.29D-06
 ErrMax= 9.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-08 BMatP= 8.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-04 0.801D-03-0.251D-02-0.872D-02-0.503D-02 0.218D-01
 Coeff-Com:  0.805D-01 0.774D-01-0.220D+00-0.863D-01 0.454D+00 0.688D+00
 Coeff:     -0.193D-04 0.801D-03-0.251D-02-0.872D-02-0.503D-02 0.218D-01
 Coeff:      0.805D-01 0.774D-01-0.220D+00-0.863D-01 0.454D+00 0.688D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.83D-07 MaxDP=9.40D-05 DE=-2.42D-07 OVMax= 1.69D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.22D-07    CP:  8.09D-01  1.09D+00  1.04D+00  1.10D+00  1.16D+00
                    CP:  1.23D+00  3.00D+00  3.00D+00  3.00D+00  2.45D+00
                    CP:  1.24D+00  1.18D+00
 E= -2905.10449536142     Delta-E=       -0.000000031451 Rises=F Damp=F
 DIIS: error= 9.11D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10449536142     IErMin=13 ErrMin= 9.11D-06
 ErrMax= 9.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 3.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.269D-04 0.487D-03-0.543D-03-0.287D-02-0.450D-02-0.595D-02
 Coeff-Com:  0.152D-01 0.795D-01-0.301D-01-0.999D-01-0.884D-01 0.200D+00
 Coeff-Com:  0.937D+00
 Coeff:     -0.269D-04 0.487D-03-0.543D-03-0.287D-02-0.450D-02-0.595D-02
 Coeff:      0.152D-01 0.795D-01-0.301D-01-0.999D-01-0.884D-01 0.200D+00
 Coeff:      0.937D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.00D-07 MaxDP=1.21D-04 DE=-3.15D-08 OVMax= 9.58D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.85D-07    CP:  8.09D-01  1.09D+00  1.04D+00  1.10D+00  1.16D+00
                    CP:  1.23D+00  3.00D+00  3.00D+00  3.00D+00  2.48D+00
                    CP:  1.24D+00  1.27D+00  1.56D+00
 E= -2905.10449538160     Delta-E=       -0.000000020172 Rises=F Damp=F
 DIIS: error= 8.13D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10449538160     IErMin=14 ErrMin= 8.13D-06
 ErrMax= 8.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-09 BMatP= 1.28D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.898D-05-0.399D-03 0.131D-02 0.434D-02 0.254D-02-0.129D-01
 Coeff-Com: -0.422D-01-0.367D-01 0.118D+00 0.393D-01-0.250D+00-0.351D+00
 Coeff-Com:  0.140D+00 0.139D+01
 Coeff:      0.898D-05-0.399D-03 0.131D-02 0.434D-02 0.254D-02-0.129D-01
 Coeff:     -0.422D-01-0.367D-01 0.118D+00 0.393D-01-0.250D+00-0.351D+00
 Coeff:      0.140D+00 0.139D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.80D-07 MaxDP=5.42D-05 DE=-2.02D-08 OVMax= 1.24D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.77D-07    CP:  8.09D-01  1.09D+00  1.04D+00  1.10D+00  1.16D+00
                    CP:  1.23D+00  3.00D+00  3.00D+00  3.00D+00  2.49D+00
                    CP:  1.26D+00  1.40D+00  2.07D+00  1.58D+00
 E= -2905.10449540592     Delta-E=       -0.000000024322 Rises=F Damp=F
 DIIS: error= 6.36D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10449540592     IErMin=15 ErrMin= 6.36D-06
 ErrMax= 6.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-09 BMatP= 8.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.239D-04-0.476D-03 0.625D-03 0.322D-02 0.367D-02 0.435D-02
 Coeff-Com: -0.195D-01-0.706D-01 0.375D-01 0.947D-01 0.459D-01-0.254D+00
 Coeff-Com: -0.930D+00 0.214D+00 0.187D+01
 Coeff:      0.239D-04-0.476D-03 0.625D-03 0.322D-02 0.367D-02 0.435D-02
 Coeff:     -0.195D-01-0.706D-01 0.375D-01 0.947D-01 0.459D-01-0.254D+00
 Coeff:     -0.930D+00 0.214D+00 0.187D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.49D-07 MaxDP=7.37D-05 DE=-2.43D-08 OVMax= 2.35D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.45D-07    CP:  8.09D-01  1.09D+00  1.04D+00  1.11D+00  1.17D+00
                    CP:  1.22D+00  3.00D+00  3.00D+00  3.00D+00  2.52D+00
                    CP:  1.27D+00  1.55D+00  2.77D+00  2.78D+00  2.42D+00
 E= -2905.10449543364     Delta-E=       -0.000000027723 Rises=F Damp=F
 DIIS: error= 3.26D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10449543364     IErMin=16 ErrMin= 3.26D-06
 ErrMax= 3.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 5.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-05 0.145D-03-0.625D-03-0.175D-02-0.121D-02 0.847D-02
 Coeff-Com:  0.192D-01 0.104D-01-0.608D-01-0.432D-02 0.149D+00 0.137D+00
 Coeff-Com: -0.295D+00-0.754D+00 0.429D+00 0.137D+01
 Coeff:     -0.101D-05 0.145D-03-0.625D-03-0.175D-02-0.121D-02 0.847D-02
 Coeff:      0.192D-01 0.104D-01-0.608D-01-0.432D-02 0.149D+00 0.137D+00
 Coeff:     -0.295D+00-0.754D+00 0.429D+00 0.137D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.08D-07 MaxDP=3.86D-05 DE=-2.77D-08 OVMax= 1.85D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.77D-07    CP:  8.09D-01  1.09D+00  1.04D+00  1.11D+00  1.17D+00
                    CP:  1.23D+00  3.00D+00  3.00D+00  3.00D+00  2.53D+00
                    CP:  1.29D+00  1.60D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.64D+00
 E= -2905.10449544271     Delta-E=       -0.000000009069 Rises=F Damp=F
 DIIS: error= 8.59D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10449544271     IErMin=17 ErrMin= 8.59D-07
 ErrMax= 8.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-10 BMatP= 1.70D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.588D-05 0.162D-03-0.362D-03-0.137D-02-0.133D-02 0.185D-02
 Coeff-Com:  0.111D-01 0.203D-01-0.296D-01-0.242D-01 0.399D-01 0.108D+00
 Coeff-Com:  0.132D+00-0.306D+00-0.317D+00 0.459D+00 0.907D+00
 Coeff:     -0.588D-05 0.162D-03-0.362D-03-0.137D-02-0.133D-02 0.185D-02
 Coeff:      0.111D-01 0.203D-01-0.296D-01-0.242D-01 0.399D-01 0.108D+00
 Coeff:      0.132D+00-0.306D+00-0.317D+00 0.459D+00 0.907D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.50D-07 MaxDP=1.10D-05 DE=-9.07D-09 OVMax= 4.93D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.73D-08    CP:  8.09D-01  1.09D+00  1.04D+00  1.11D+00  1.17D+00
                    CP:  1.23D+00  3.00D+00  3.00D+00  3.00D+00  2.54D+00
                    CP:  1.29D+00  1.61D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.93D+00  1.38D+00
 E= -2905.10449544357     Delta-E=       -0.000000000864 Rises=F Damp=F
 DIIS: error= 2.37D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10449544357     IErMin=18 ErrMin= 2.37D-07
 ErrMax= 2.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-11 BMatP= 3.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.309D-06-0.815D-05 0.593D-04 0.134D-03 0.312D-04-0.107D-02
 Coeff-Com: -0.202D-02 0.471D-03 0.660D-02-0.188D-02-0.196D-01-0.861D-02
 Coeff-Com:  0.792D-01 0.971D-01-0.146D+00-0.195D+00 0.181D+00 0.101D+01
 Coeff:     -0.309D-06-0.815D-05 0.593D-04 0.134D-03 0.312D-04-0.107D-02
 Coeff:     -0.202D-02 0.471D-03 0.660D-02-0.188D-02-0.196D-01-0.861D-02
 Coeff:      0.792D-01 0.971D-01-0.146D+00-0.195D+00 0.181D+00 0.101D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.80D-08 MaxDP=1.00D-05 DE=-8.64D-10 OVMax= 1.26D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.44D-08    CP:  8.09D-01  1.09D+00  1.04D+00  1.11D+00  1.17D+00
                    CP:  1.23D+00  3.00D+00  3.00D+00  3.00D+00  2.53D+00
                    CP:  1.29D+00  1.61D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.03D+00  1.48D+00  1.28D+00
 E= -2905.10449544355     Delta-E=        0.000000000026 Rises=F Damp=F
 DIIS: error= 2.22D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2905.10449544357     IErMin=19 ErrMin= 2.22D-07
 ErrMax= 2.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 5.62D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.398D-06-0.146D-04 0.336D-04 0.146D-03 0.517D-04-0.905D-04
 Coeff-Com: -0.137D-02-0.161D-02 0.297D-02 0.237D-02-0.511D-02-0.125D-01
 Coeff-Com: -0.122D-01 0.424D-01 0.305D-01-0.665D-01-0.114D+00 0.341D-01
 Coeff-Com:  0.110D+01
 Coeff:      0.398D-06-0.146D-04 0.336D-04 0.146D-03 0.517D-04-0.905D-04
 Coeff:     -0.137D-02-0.161D-02 0.297D-02 0.237D-02-0.511D-02-0.125D-01
 Coeff:     -0.122D-01 0.424D-01 0.305D-01-0.665D-01-0.114D+00 0.341D-01
 Coeff:      0.110D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.35D-08 MaxDP=3.34D-06 DE= 2.64D-11 OVMax= 3.98D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.12D-08    CP:  8.09D-01  1.09D+00  1.04D+00  1.11D+00  1.17D+00
                    CP:  1.23D+00  3.00D+00  3.00D+00  3.00D+00  2.53D+00
                    CP:  1.29D+00  1.61D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.03D+00  1.51D+00  1.42D+00  1.39D+00
 E= -2905.10449544360     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 2.00D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10449544360     IErMin=20 ErrMin= 2.00D-07
 ErrMax= 2.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-12 BMatP= 1.59D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.276D-06-0.324D-05-0.296D-05 0.180D-04 0.225D-04 0.227D-03
 Coeff-Com:  0.103D-03-0.687D-03-0.795D-03 0.135D-02 0.367D-02-0.198D-02
 Coeff-Com: -0.263D-01-0.138D-01 0.501D-01 0.359D-01-0.832D-01-0.271D+00
 Coeff-Com:  0.294D+00 0.101D+01
 Coeff:      0.276D-06-0.324D-05-0.296D-05 0.180D-04 0.225D-04 0.227D-03
 Coeff:      0.103D-03-0.687D-03-0.795D-03 0.135D-02 0.367D-02-0.198D-02
 Coeff:     -0.263D-01-0.138D-01 0.501D-01 0.359D-01-0.832D-01-0.271D+00
 Coeff:      0.294D+00 0.101D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.37D-08 MaxDP=2.97D-06 DE=-5.00D-11 OVMax= 3.15D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10449544373     Delta-E=       -0.000000000133 Rises=F Damp=F
 DIIS: error= 1.75D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10449544373     IErMin=20 ErrMin= 1.75D-07
 ErrMax= 1.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-12 BMatP= 7.68D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.463D-05-0.124D-04-0.634D-04 0.143D-04-0.121D-04 0.621D-03
 Coeff-Com:  0.501D-03-0.109D-02-0.971D-03 0.201D-02 0.527D-02 0.682D-02
 Coeff-Com: -0.181D-01-0.160D-01 0.276D-01 0.596D-01 0.723D-02-0.554D+00
 Coeff-Com: -0.932D-01 0.157D+01
 Coeff:      0.463D-05-0.124D-04-0.634D-04 0.143D-04-0.121D-04 0.621D-03
 Coeff:      0.501D-03-0.109D-02-0.971D-03 0.201D-02 0.527D-02 0.682D-02
 Coeff:     -0.181D-01-0.160D-01 0.276D-01 0.596D-01 0.723D-02-0.554D+00
 Coeff:     -0.932D-01 0.157D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.73D-08 MaxDP=5.97D-06 DE=-1.33D-10 OVMax= 4.16D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.41D-08    CP:  1.00D+00
 E= -2905.10449544380     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 1.35D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10449544380     IErMin=20 ErrMin= 1.35D-07
 ErrMax= 1.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-12 BMatP= 4.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.320D-05-0.817D-06-0.707D-05-0.939D-04-0.122D-03 0.210D-03
 Coeff-Com:  0.488D-03-0.516D-03-0.187D-02 0.908D-03 0.143D-01 0.866D-02
 Coeff-Com: -0.276D-01-0.220D-01 0.447D-01 0.149D+00-0.137D+00-0.599D+00
 Coeff-Com: -0.921D-01 0.166D+01
 Coeff:      0.320D-05-0.817D-06-0.707D-05-0.939D-04-0.122D-03 0.210D-03
 Coeff:      0.488D-03-0.516D-03-0.187D-02 0.908D-03 0.143D-01 0.866D-02
 Coeff:     -0.276D-01-0.220D-01 0.447D-01 0.149D+00-0.137D+00-0.599D+00
 Coeff:     -0.921D-01 0.166D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.37D-08 MaxDP=2.42D-06 DE=-7.28D-11 OVMax= 4.72D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.13D-08    CP:  1.00D+00  1.31D+00
 E= -2905.10449544382     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 8.78D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10449544382     IErMin=20 ErrMin= 8.78D-08
 ErrMax= 8.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-12 BMatP= 2.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-04-0.381D-04 0.362D-04-0.213D-03 0.942D-04 0.279D-03
 Coeff-Com:  0.677D-04-0.116D-02-0.149D-02 0.135D-02 0.109D-01-0.133D-02
 Coeff-Com: -0.216D-01-0.177D-01 0.487D-01 0.291D+00-0.177D+00-0.105D+01
 Coeff-Com:  0.688D+00 0.123D+01
 Coeff:      0.104D-04-0.381D-04 0.362D-04-0.213D-03 0.942D-04 0.279D-03
 Coeff:      0.677D-04-0.116D-02-0.149D-02 0.135D-02 0.109D-01-0.133D-02
 Coeff:     -0.216D-01-0.177D-01 0.487D-01 0.291D+00-0.177D+00-0.105D+01
 Coeff:      0.688D+00 0.123D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.39D-08 MaxDP=2.09D-06 DE=-1.55D-11 OVMax= 4.08D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.57D-09    CP:  1.00D+00  1.23D+00  2.15D+00
 E= -2905.10449544390     Delta-E=       -0.000000000083 Rises=F Damp=F
 DIIS: error= 4.63D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10449544390     IErMin=20 ErrMin= 4.63D-08
 ErrMax= 4.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-13 BMatP= 1.40D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.244D-05 0.462D-05 0.507D-04-0.748D-05-0.136D-03 0.111D-03
 Coeff-Com:  0.418D-03-0.534D-03-0.523D-02-0.226D-02 0.104D-01 0.736D-02
 Coeff-Com: -0.204D-01-0.579D-01 0.747D-01 0.283D+00-0.210D-01-0.885D+00
 Coeff-Com:  0.194D+00 0.142D+01
 Coeff:      0.244D-05 0.462D-05 0.507D-04-0.748D-05-0.136D-03 0.111D-03
 Coeff:      0.418D-03-0.534D-03-0.523D-02-0.226D-02 0.104D-01 0.736D-02
 Coeff:     -0.204D-01-0.579D-01 0.747D-01 0.283D+00-0.210D-01-0.885D+00
 Coeff:      0.194D+00 0.142D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.81D-09 MaxDP=1.57D-06 DE=-8.28D-11 OVMax= 3.06D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.88D-09    CP:  1.00D+00  1.21D+00  2.91D+00  1.57D+00
 E= -2905.10449544375     Delta-E=        0.000000000146 Rises=F Damp=F
 DIIS: error= 1.56D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10449544390     IErMin=20 ErrMin= 1.56D-08
 ErrMax= 1.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-13 BMatP= 4.98D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-04 0.221D-04-0.487D-04-0.106D-03 0.141D-03 0.505D-03
 Coeff-Com: -0.312D-03-0.386D-02-0.235D-02 0.720D-02 0.587D-02-0.100D-01
 Coeff-Com: -0.326D-01 0.291D-01 0.114D+00 0.426D-01-0.260D+00-0.139D+00
 Coeff-Com:  0.211D+00 0.104D+01
 Coeff:      0.113D-04 0.221D-04-0.487D-04-0.106D-03 0.141D-03 0.505D-03
 Coeff:     -0.312D-03-0.386D-02-0.235D-02 0.720D-02 0.587D-02-0.100D-01
 Coeff:     -0.326D-01 0.291D-01 0.114D+00 0.426D-01-0.260D+00-0.139D+00
 Coeff:      0.211D+00 0.104D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.06D-09 MaxDP=8.24D-07 DE= 1.46D-10 OVMax= 9.04D-07

 Error on total polarization charges =  0.01701
 SCF Done:  E(UBHandHLYP) =  -2905.10449544     A.U. after   25 cycles
            NFock= 25  Conv=0.41D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.900706609141D+03 PE=-1.115504848850D+04 EE= 3.208910324502D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Sat Jul 24 20:35:19 2021, MaxMem=  4294967296 cpu:     11235.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10326463D+03


 **** Warning!!: The largest beta MO coefficient is  0.10276788D+03

 Leave Link  801 at Sat Jul 24 20:35:20 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sat Jul 24 20:35:21 2021, MaxMem=  4294967296 cpu:        20.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 20:35:21 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 20:49:25 2021, MaxMem=  4294967296 cpu:     13448.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 2.82D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.52D+01 5.54D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.45D-01 1.49D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.33D-03 8.16D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.70D-05 7.03D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.93D-07 5.80D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.93D-09 3.73D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.71D-11 3.94D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.60D-13 3.89D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.08D-14 4.23D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 9.83D-16 2.32D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.74D-15
 Solved reduced A of dimension   869 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.07 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 22:13:40 2021, MaxMem=  4294967296 cpu:     80601.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Sat Jul 24 22:13:59 2021, MaxMem=  4294967296 cpu:       303.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 22:13:59 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 22:23:37 2021, MaxMem=  4294967296 cpu:      9230.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.11621975D+00-3.16936615D+00 6.00793840D-01
 Polarizability= 2.43942309D+02-3.25817938D+00 2.17591113D+02
                -5.84184124D+00-1.19636066D+00 1.89664679D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000063652    0.000063008    0.000378144
      2        6          -0.000046929   -0.000026799   -0.000136155
      3        6           0.000006921    0.000097870    0.000028989
      4        1          -0.000014745   -0.000010355    0.000023278
      5        1           0.000019687    0.000006969   -0.000032791
      6        1          -0.000022039    0.000046718    0.000010901
      7        6          -0.000008383    0.000292355   -0.000051034
      8        1          -0.000095044   -0.000050132    0.000278169
      9        1          -0.000068717    0.000060478    0.000016980
     10        1          -0.000026673    0.000076588   -0.000028729
     11        6          -0.000187212   -0.000069067   -0.000297084
     12        8           0.000647795   -0.000472469   -0.000346346
     13        7           0.001012245   -0.000609305   -0.000990442
     14        1          -0.000143163    0.000002378   -0.000036572
     15        1           0.000042454   -0.000190952   -0.000086701
     16       29           0.000728718    0.000985005   -0.000705639
     17        1           0.000189594    0.000597974   -0.000765184
     18        1           0.000681711    0.000530456    0.000062629
     19        1           0.000109426   -0.000065893   -0.000069473
     20        6          -0.000023921   -0.000007405    0.000083551
     21        6          -0.000441728   -0.000358719    0.000409284
     22        1           0.000156194   -0.000032799   -0.000136423
     23        6           0.000369855   -0.000057244    0.000318183
     24        1          -0.000074504   -0.000135342   -0.000043767
     25        8           0.000138788    0.000535424   -0.000554602
     26        6          -0.001078061    0.000069068    0.000017511
     27        1          -0.000006128   -0.000023713    0.000061197
     28        7           0.000309277    0.000529564   -0.000259604
     29        6          -0.000916269   -0.000490618    0.001116033
     30        8          -0.000747000   -0.000558621    0.001511208
     31        1          -0.000013180    0.000036071   -0.000034400
     32        1           0.000011796   -0.000047084   -0.000014230
     33       17           0.000244118   -0.000248021    0.000122345
     34        1          -0.000136411    0.000116039   -0.000311969
     35        1          -0.000135370   -0.000109148    0.000038797
     36        8           0.000233220   -0.000002927    0.000079257
     37        1          -0.000100641   -0.000013316    0.000129844
     38        1           0.000100252   -0.000214624   -0.000153818
     39        1           0.000287569   -0.000147821   -0.000127890
     40        1          -0.000939851   -0.000103596    0.000496553
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001511208 RMS     0.000384230
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 22:23:37 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.007998495 RMS     0.001056773
 Search for a local minimum.
 Step number  14 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10568D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1 -1  1  0  0  1  1  0 -1  1  1 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.96895.
 Iteration  1 RMS(Cart)=  0.24241800 RMS(Int)=  0.01304148
 Iteration  2 RMS(Cart)=  0.03889428 RMS(Int)=  0.00026618
 Iteration  3 RMS(Cart)=  0.00061751 RMS(Int)=  0.00003442
 Iteration  4 RMS(Cart)=  0.00000022 RMS(Int)=  0.00003442
 ITry= 1 IFail=0 DXMaxC= 1.03D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91519  -0.00001   0.00100   0.00000   0.00100   2.91619
    R2        2.86333   0.00001  -0.00109   0.00000  -0.00109   2.86225
    R3        2.78329   0.00007   0.00141   0.00000   0.00141   2.78470
    R4        2.05374   0.00003  -0.00028   0.00000  -0.00028   2.05345
    R5        2.88135   0.00007  -0.00044   0.00000  -0.00044   2.88091
    R6        2.88392  -0.00037  -0.00018   0.00000  -0.00018   2.88374
    R7        2.05690  -0.00028  -0.00118   0.00000  -0.00118   2.05572
    R8        2.05263   0.00002  -0.00010   0.00000  -0.00010   2.05253
    R9        2.05117  -0.00001  -0.00002   0.00000  -0.00002   2.05114
   R10        2.04670   0.00003   0.00024   0.00000   0.00024   2.04695
   R11        2.05390  -0.00008   0.00018   0.00000   0.00018   2.05408
   R12        2.05259   0.00004  -0.00005   0.00000  -0.00005   2.05254
   R13        2.05005  -0.00003  -0.00022   0.00000  -0.00022   2.04982
   R14        2.27821   0.00053   0.00285   0.00000   0.00285   2.28106
   R15        2.47413  -0.00020  -0.00341   0.00000  -0.00341   2.47071
   R16        1.90509  -0.00001   0.00040   0.00000   0.00040   1.90549
   R17        1.90864   0.00021   0.00085   0.00000   0.00085   1.90949
   R18        3.82948  -0.00031  -0.00595   0.00000  -0.00595   3.82352
   R19        3.84034  -0.00175  -0.00795   0.00000  -0.00795   3.83239
   R20        4.32763  -0.00006  -0.00596   0.00000  -0.00596   4.32167
   R21        2.05842  -0.00079  -0.00133   0.00000  -0.00133   2.05709
   R22        2.04971  -0.00031  -0.00127   0.00000  -0.00127   2.04844
   R23        2.05483  -0.00007   0.00034   0.00000   0.00034   2.05517
   R24        2.88480   0.00063   0.00244   0.00000   0.00244   2.88725
   R25        2.04941   0.00000  -0.00008   0.00000  -0.00008   2.04933
   R26        2.88557   0.00011   0.00123   0.00000   0.00123   2.88681
   R27        2.92133   0.00086  -0.00177   0.00000  -0.00177   2.91956
   R28        2.05513   0.00000   0.00008   0.00000   0.00008   2.05521
   R29        2.04291   0.00014  -0.00140   0.00000  -0.00140   2.04151
   R30        2.05022   0.00002   0.00000   0.00000   0.00000   2.05022
   R31        2.44944   0.00020  -0.00065   0.00000  -0.00065   2.44880
   R32        1.81671   0.00000   0.00009   0.00000   0.00009   1.81681
   R33        2.78535  -0.00223   0.00095   0.00000   0.00095   2.78630
   R34        2.86058   0.00021   0.00322   0.00000   0.00322   2.86380
   R35        2.05674  -0.00008   0.00014   0.00000   0.00014   2.05688
   R36        1.90779   0.00007   0.00009   0.00000   0.00009   1.90789
   R37        1.90431  -0.00006   0.00006   0.00000   0.00006   1.90437
   R38        2.29859   0.00120   0.00038   0.00000   0.00038   2.29897
   R39        1.81481  -0.00012   0.00003   0.00000   0.00003   1.81484
    A1        2.03381  -0.00064  -0.01296   0.00000  -0.01296   2.02085
    A2        1.95322   0.00248   0.00473   0.00000   0.00473   1.95795
    A3        1.89435  -0.00057   0.00408   0.00000   0.00408   1.89843
    A4        1.88316  -0.00179  -0.00216   0.00000  -0.00216   1.88100
    A5        1.82249   0.00087   0.00550   0.00000   0.00550   1.82799
    A6        1.86568  -0.00047   0.00194   0.00000   0.00194   1.86762
    A7        1.97565  -0.00017  -0.00203   0.00000  -0.00203   1.97362
    A8        1.97085  -0.00010  -0.00384   0.00000  -0.00384   1.96700
    A9        1.80954   0.00024   0.00280   0.00000   0.00280   1.81235
   A10        1.94722   0.00012   0.00215   0.00000   0.00215   1.94937
   A11        1.86471  -0.00005   0.00199   0.00000   0.00199   1.86670
   A12        1.88502  -0.00001  -0.00062   0.00000  -0.00062   1.88440
   A13        1.94125   0.00000  -0.00076   0.00000  -0.00076   1.94049
   A14        1.90820  -0.00003   0.00020   0.00000   0.00020   1.90840
   A15        1.95240   0.00005   0.00035   0.00000   0.00035   1.95275
   A16        1.88184   0.00001   0.00044   0.00000   0.00044   1.88228
   A17        1.89118  -0.00002   0.00033   0.00000   0.00033   1.89152
   A18        1.88686  -0.00001  -0.00057   0.00000  -0.00057   1.88629
   A19        1.97169  -0.00033  -0.00486   0.00000  -0.00486   1.96683
   A20        1.94149  -0.00002   0.00124   0.00000   0.00124   1.94272
   A21        1.91501   0.00006   0.00102   0.00000   0.00102   1.91604
   A22        1.88443   0.00022   0.00177   0.00000   0.00177   1.88621
   A23        1.86786   0.00011   0.00137   0.00000   0.00137   1.86923
   A24        1.87966  -0.00001  -0.00036   0.00000  -0.00036   1.87930
   A25        2.14899  -0.00042  -0.00033   0.00000  -0.00033   2.14866
   A26        1.99083   0.00015   0.00071   0.00000   0.00071   1.99154
   A27        2.14246   0.00028  -0.00021   0.00000  -0.00021   2.14226
   A28        1.90280   0.00095   0.00208   0.00000   0.00201   1.90482
   A29        1.91741   0.00148   0.00112   0.00000   0.00119   1.91860
   A30        2.01529  -0.00398  -0.01758   0.00000  -0.01760   1.99768
   A31        1.85507  -0.00073  -0.00142   0.00000  -0.00141   1.85366
   A32        1.89909   0.00119   0.03148   0.00000   0.03149   1.93057
   A33        1.86743   0.00130  -0.01482   0.00000  -0.01480   1.85262
   A34        1.64144   0.00139   0.03079   0.00000   0.03073   1.67217
   A35        1.63967   0.00076   0.02654   0.00000   0.02648   1.66615
   A36        1.89247  -0.00034  -0.00196   0.00000  -0.00197   1.89050
   A37        1.96898   0.00119   0.00901   0.00000   0.00901   1.97799
   A38        1.86988  -0.00047  -0.00036   0.00000  -0.00036   1.86952
   A39        1.94403  -0.00025  -0.00608   0.00000  -0.00608   1.93795
   A40        1.88022   0.00001  -0.00066   0.00000  -0.00066   1.87955
   A41        1.90481  -0.00019  -0.00014   0.00000  -0.00014   1.90467
   A42        1.88494   0.00032   0.00670   0.00000   0.00671   1.89164
   A43        1.90794  -0.00020  -0.00546   0.00000  -0.00546   1.90249
   A44        1.88439  -0.00026  -0.00044   0.00000  -0.00044   1.88395
   A45        1.90972  -0.00085  -0.00966   0.00000  -0.00966   1.90005
   A46        1.93945   0.00078  -0.00830   0.00000  -0.00830   1.93115
   A47        1.93632   0.00021   0.01706   0.00000   0.01706   1.95338
   A48        1.92103   0.00034   0.00507   0.00000   0.00507   1.92610
   A49        1.96854  -0.00018   0.00279   0.00000   0.00279   1.97133
   A50        1.91247  -0.00003  -0.00596   0.00000  -0.00596   1.90652
   A51        1.89216  -0.00005  -0.00002   0.00000  -0.00002   1.89214
   A52        1.88102  -0.00011  -0.00171   0.00000  -0.00172   1.87930
   A53        1.88627   0.00002  -0.00043   0.00000  -0.00043   1.88584
   A54        1.92824   0.00000  -0.00100   0.00000  -0.00100   1.92724
   A55        2.01179   0.00325  -0.01222   0.00000  -0.01222   1.99957
   A56        2.00708   0.00109   0.01560   0.00000   0.01560   2.02268
   A57        1.89279  -0.00127  -0.00261   0.00000  -0.00261   1.89018
   A58        1.84594  -0.00443  -0.00019   0.00000  -0.00020   1.84574
   A59        1.86296   0.00010   0.00451   0.00000   0.00451   1.86747
   A60        1.82994   0.00107  -0.00503   0.00000  -0.00503   1.82491
   A61        2.00519  -0.00800  -0.02098   0.00000  -0.02090   1.98429
   A62        1.80827   0.00308   0.03569   0.00000   0.03561   1.84387
   A63        1.94378   0.00112  -0.01708   0.00000  -0.01716   1.92662
   A64        1.93021   0.00107   0.00189   0.00000   0.00194   1.93215
   A65        1.92239   0.00477   0.00001   0.00000   0.00017   1.92256
   A66        1.84434  -0.00176   0.00395   0.00000   0.00381   1.84816
   A67        2.03297  -0.00011   0.00206   0.00000   0.00206   2.03504
   A68        2.12907   0.00075  -0.00170   0.00000  -0.00170   2.12738
   A69        2.12090  -0.00064  -0.00071   0.00000  -0.00071   2.12018
   A70        1.91666   0.00009   0.00313   0.00000   0.00313   1.91979
   A71        3.28110   0.00215   0.05733   0.00000   0.05721   3.33831
   A72        2.95830   0.00325   0.16622   0.00000   0.16618   3.12448
    D1       -1.33791  -0.00042  -0.02619   0.00000  -0.02619  -1.36410
    D2        0.89580  -0.00049  -0.02830   0.00000  -0.02830   0.86750
    D3        2.93145  -0.00041  -0.02924   0.00000  -0.02924   2.90221
    D4        2.76675   0.00042  -0.01658   0.00000  -0.01658   2.75017
    D5       -1.28273   0.00035  -0.01869   0.00000  -0.01869  -1.30142
    D6        0.75292   0.00042  -0.01963   0.00000  -0.01963   0.73329
    D7        0.71200  -0.00012  -0.02440   0.00000  -0.02440   0.68760
    D8        2.94571  -0.00019  -0.02651   0.00000  -0.02651   2.91919
    D9       -1.30183  -0.00012  -0.02745   0.00000  -0.02745  -1.32928
   D10       -2.41587  -0.00026   0.04267   0.00000   0.04267  -2.37320
   D11        0.77023  -0.00043   0.03797   0.00000   0.03797   0.80821
   D12       -0.20219   0.00107   0.03729   0.00000   0.03729  -0.16490
   D13        2.98391   0.00090   0.03259   0.00000   0.03259   3.01650
   D14        1.77836   0.00020   0.04114   0.00000   0.04114   1.81949
   D15       -1.31873   0.00003   0.03644   0.00000   0.03644  -1.28229
   D16       -1.40305  -0.00052   0.02942   0.00000   0.02940  -1.37365
   D17        0.62329  -0.00002   0.02953   0.00000   0.02953   0.65281
   D18        2.73657   0.00001  -0.00102   0.00000  -0.00099   2.73558
   D19        2.62030  -0.00013   0.04457   0.00000   0.04455   2.66485
   D20       -1.63655   0.00037   0.04468   0.00000   0.04467  -1.59187
   D21        0.47673   0.00040   0.01413   0.00000   0.01416   0.49089
   D22        0.66877  -0.00009   0.03834   0.00000   0.03832   0.70709
   D23        2.69511   0.00040   0.03845   0.00000   0.03844   2.73355
   D24       -1.47480   0.00044   0.00790   0.00000   0.00793  -1.46687
   D25       -0.89030  -0.00014  -0.01909   0.00000  -0.01909  -0.90939
   D26       -2.96654  -0.00013  -0.01929   0.00000  -0.01929  -2.98584
   D27        1.22721  -0.00013  -0.01895   0.00000  -0.01895   1.20827
   D28       -3.13623   0.00005  -0.01392   0.00000  -0.01392   3.13303
   D29        1.07071   0.00005  -0.01413   0.00000  -0.01413   1.05658
   D30       -1.01872   0.00005  -0.01378   0.00000  -0.01378  -1.03250
   D31        1.09040   0.00003  -0.01557   0.00000  -0.01557   1.07483
   D32       -0.98584   0.00003  -0.01578   0.00000  -0.01578  -1.00162
   D33       -3.07528   0.00003  -0.01543   0.00000  -0.01543  -3.09071
   D34        0.91603   0.00021  -0.00218   0.00000  -0.00218   0.91385
   D35       -1.20659   0.00017  -0.00190   0.00000  -0.00190  -1.20849
   D36        2.99854   0.00017  -0.00289   0.00000  -0.00289   2.99565
   D37       -3.11868  -0.00001  -0.00637   0.00000  -0.00637  -3.12505
   D38        1.04189  -0.00004  -0.00610   0.00000  -0.00610   1.03579
   D39       -1.03617  -0.00005  -0.00709   0.00000  -0.00709  -1.04326
   D40       -1.07438  -0.00001  -0.00311   0.00000  -0.00311  -1.07749
   D41        3.08619  -0.00005  -0.00284   0.00000  -0.00284   3.08335
   D42        1.00814  -0.00005  -0.00383   0.00000  -0.00383   1.00430
   D43        3.09457  -0.00002   0.00388   0.00000   0.00388   3.09845
   D44       -0.00270  -0.00017  -0.00080   0.00000  -0.00080  -0.00350
   D45        1.32807  -0.00007   0.02315   0.00000   0.02311   1.35118
   D46       -0.81747   0.00058   0.00836   0.00000   0.00841  -0.80906
   D47       -2.81502   0.00018   0.00241   0.00000   0.00243  -2.81259
   D48       -1.73808   0.00074  -0.06224   0.00000  -0.06212  -1.80020
   D49        2.50051   0.00062  -0.11213   0.00000  -0.11198   2.38853
   D50        0.50783  -0.00085  -0.16866   0.00000  -0.16874   0.33908
   D51        2.33683   0.00072  -0.09105   0.00000  -0.09104   2.24579
   D52        0.29224   0.00060  -0.14094   0.00000  -0.14090   0.15134
   D53       -1.70045  -0.00087  -0.19748   0.00000  -0.19766  -1.89811
   D54        0.39278   0.00009  -0.12397   0.00000  -0.12395   0.26884
   D55       -1.65181  -0.00003  -0.17386   0.00000  -0.17381  -1.82562
   D56        2.63869  -0.00150  -0.23040   0.00000  -0.23057   2.40812
   D57       -3.05037  -0.00127  -0.14449   0.00000  -0.14451   3.08830
   D58        1.12541  -0.00024  -0.15916   0.00000  -0.15924   0.96617
   D59       -0.84947  -0.00032  -0.17495   0.00000  -0.17481  -1.02428
   D60       -0.91741  -0.00023  -0.02769   0.00000  -0.02769  -0.94510
   D61       -2.99266   0.00031  -0.01954   0.00000  -0.01954  -3.01221
   D62        1.14634   0.00011  -0.02893   0.00000  -0.02893   1.11741
   D63       -3.05043  -0.00046  -0.02712   0.00000  -0.02712  -3.07755
   D64        1.15750   0.00007  -0.01898   0.00000  -0.01898   1.13853
   D65       -0.98668  -0.00013  -0.02836   0.00000  -0.02836  -1.01504
   D66        1.15898  -0.00020  -0.02252   0.00000  -0.02252   1.13646
   D67       -0.91627   0.00034  -0.01438   0.00000  -0.01438  -0.93065
   D68       -3.06046   0.00013  -0.02376   0.00000  -0.02376  -3.08422
   D69       -3.09403  -0.00002  -0.03098   0.00000  -0.03098  -3.12501
   D70        1.07359  -0.00007  -0.03652   0.00000  -0.03652   1.03707
   D71       -1.02844   0.00004  -0.03367   0.00000  -0.03366  -1.06211
   D72       -1.03309  -0.00025  -0.03164   0.00000  -0.03164  -1.06473
   D73        3.13453  -0.00030  -0.03718   0.00000  -0.03718   3.09735
   D74        1.03250  -0.00019  -0.03432   0.00000  -0.03433   0.99817
   D75        1.11296   0.00030  -0.03745   0.00000  -0.03745   1.07551
   D76       -1.00261   0.00025  -0.04298   0.00000  -0.04298  -1.04560
   D77       -3.10464   0.00035  -0.04013   0.00000  -0.04013   3.13841
   D78        1.43048  -0.00119  -0.08924   0.00000  -0.08924   1.34124
   D79       -0.72453   0.00126  -0.09184   0.00000  -0.09184  -0.81637
   D80       -2.76613   0.00013  -0.09322   0.00000  -0.09322  -2.85935
   D81       -0.63359  -0.00186  -0.09235   0.00000  -0.09235  -0.72594
   D82       -2.78861   0.00059  -0.09495   0.00000  -0.09495  -2.88355
   D83        1.45298  -0.00055  -0.09633   0.00000  -0.09633   1.35664
   D84       -2.76238  -0.00147  -0.08601   0.00000  -0.08601  -2.84839
   D85        1.36579   0.00098  -0.08861   0.00000  -0.08861   1.27718
   D86       -0.67581  -0.00015  -0.09000   0.00000  -0.09000  -0.76580
   D87       -3.10821  -0.00002   0.01150   0.00000   0.01150  -3.09671
   D88        0.01011   0.00011  -0.00156   0.00000  -0.00156   0.00855
   D89       -2.58103  -0.00049  -0.06243   0.00000  -0.06240  -2.64344
   D90       -0.54196  -0.00102  -0.02925   0.00000  -0.02924  -0.57120
   D91        1.49027   0.00034  -0.02327   0.00000  -0.02331   1.46696
   D92       -0.34304  -0.00031  -0.05088   0.00000  -0.05086  -0.39390
   D93        1.69604  -0.00085  -0.01771   0.00000  -0.01770   1.67834
   D94       -2.55492   0.00052  -0.01173   0.00000  -0.01176  -2.56668
   D95        1.59921  -0.00098  -0.05474   0.00000  -0.05472   1.54449
   D96       -2.64490  -0.00152  -0.02157   0.00000  -0.02156  -2.66646
   D97       -0.61268  -0.00015  -0.01559   0.00000  -0.01562  -0.62830
   D98       -0.66035   0.00000  -0.01208   0.00000  -0.01208  -0.67243
   D99        2.50440  -0.00015   0.00093   0.00000   0.00093   2.50533
   D100      -2.90114  -0.00147  -0.00714   0.00000  -0.00713  -2.90828
   D101       0.26361  -0.00162   0.00587   0.00000   0.00588   0.26948
   D102       1.41662  -0.00024  -0.00999   0.00000  -0.00999   1.40663
   D103      -1.70181  -0.00038   0.00302   0.00000   0.00302  -1.69879
         Item               Value     Threshold  Converged?
 Maximum Force            0.007998     0.000450     NO 
 RMS     Force            0.001057     0.000300     NO 
 Maximum Displacement     1.027129     0.001800     NO 
 RMS     Displacement     0.268330     0.001200     NO 
 Predicted change in Energy=-4.758691D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 22:23:37 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.918653   -0.240416    0.468501
      2          6           0       -4.036895   -1.011108   -0.264287
      3          6           0       -5.393172   -0.320060   -0.179962
      4          1           0       -5.651154   -0.086119    0.848842
      5          1           0       -6.158798   -0.981652   -0.572703
      6          1           0       -5.415046    0.597838   -0.754681
      7          6           0       -3.668208   -1.356025   -1.704358
      8          1           0       -2.710649   -1.864552   -1.781736
      9          1           0       -3.628189   -0.465954   -2.325576
     10          1           0       -4.416251   -2.018699   -2.126155
     11          6           0       -2.353216    0.957222   -0.266389
     12          8           0       -1.171000    1.191369   -0.334143
     13          7           0       -1.791378   -1.114224    0.838914
     14          1           0       -2.037016   -1.638699    1.664347
     15          1           0       -1.629392   -1.795029    0.110017
     16         29           0       -0.034378   -0.147070    1.106111
     17          1           0        4.368655   -0.670625    0.518892
     18          1           0        4.207431    1.414155    1.850545
     19          1           0        4.294281    2.375638    0.378533
     20          6           0        4.585152    1.432181    0.834657
     21          6           0        4.113738    0.247589   -0.007294
     22          1           0        4.619166    1.189992   -1.885807
     23          6           0        4.845539    0.272200   -1.348012
     24          1           0        4.592647   -0.565643   -1.981380
     25          8           0        2.599624   -1.652123   -1.597166
     26          6           0        2.579650    0.283057   -0.186819
     27          1           0        5.667732    1.415893    0.896334
     28          7           0        1.828657    0.650303    1.027730
     29          6           0        1.942940   -0.995450   -0.693415
     30          8           0        0.852694   -1.362363   -0.297479
     31          1           0        2.099371   -2.422049   -1.882253
     32          1           0        5.915772    0.249224   -1.171531
     33         17           0       -0.538327    0.680262    3.177731
     34          1           0       -4.119830   -1.941682    0.292979
     35          1           0       -3.321793    0.166869    1.391748
     36          8           0       -3.260671    1.743968   -0.783079
     37          1           0       -2.840696    2.500514   -1.199703
     38          1           0        2.341414    1.026552   -0.945233
     39          1           0        2.302422    0.317192    1.854711
     40          1           0        1.785537    1.652944    1.119421
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543182   0.000000
     3  C    2.559314   1.524515   0.000000
     4  H    2.763155   2.168062   1.086150   0.000000
     5  H    3.483113   2.144402   1.085418   1.755128   0.000000
     6  H    2.903587   2.174510   1.083198   1.759213   1.755298
     7  C    2.554943   1.526009   2.524383   3.473265   2.761130
     8  H    2.782921   2.188595   3.485264   4.327741   3.759123
     9  H    2.891569   2.170978   2.782105   3.783331   3.121296
    10  H    3.483867   2.150744   2.761778   3.756389   2.554437
    11  C    1.514635   2.590194   3.298523   3.634377   4.281999
    12  O    2.397611   3.615127   4.487196   4.806580   5.445830
    13  N    1.473600   2.504004   3.826451   3.994367   4.591797
    14  H    2.040228   2.848337   4.050194   4.017157   4.735525
    15  H    2.051225   2.559435   4.052858   4.431794   4.652226
    16  Cu   2.955386   4.317951   5.513672   5.622995   6.404956
    17  H    7.300170   8.448821   9.793087  10.042265  10.588464
    18  H    7.445048   8.850048   9.965041  10.022272  10.911954
    19  H    7.673217   9.016195  10.071020  10.256370  11.020123
    20  C    7.696672   9.028679  10.181687  10.348304  11.101339
    21  C    7.065342   8.251254   9.525407   9.808030  10.361261
    22  H    8.025432   9.077531  10.268256  10.704497  11.072705
    23  C    7.990317   9.039855  10.322127  10.730103  11.102643
    24  H    7.907422   8.809985  10.149975  10.638400  10.851313
    25  O    6.058983   6.799328   8.226035   8.747037   8.843586
    26  C    5.561907   6.742369   7.995604   8.303916   8.837922
    27  H    8.755137  10.070609  11.247913  11.418208  12.156196
    28  N    4.862414   6.231717   7.386131   7.518104   8.308074
    29  C    5.055217   5.995234   7.385007   7.802288   8.102649
    30  O    4.008559   4.902302   6.333328   6.726283   7.027212
    31  H    5.955345   6.500948   7.965824   8.543189   8.484516
    32  H    8.998696  10.073089  11.366596  11.746835  12.151909
    33  Cl   3.722034   5.191166   5.987008   5.670279   6.958262
    34  H    2.089961   1.087838   2.115355   2.469220   2.414219
    35  H    1.086641   2.154404   2.645371   2.405135   3.636863
    36  O    2.370909   2.908971   3.028452   3.424441   3.984018
    37  H    3.209623   3.825884   3.938355   4.334268   4.850609
    38  H    5.592152   6.730422   7.888145   8.266673   8.742155
    39  H    5.430666   6.814798   7.985496   8.027067   8.897841
    40  H    5.112526   6.550767   7.557447   7.642115   8.539136
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.787635   0.000000
     8  H    3.798943   1.086972   0.000000
     9  H    2.606189   1.086158   1.758897   0.000000
    10  H    3.118461   1.084720   1.746844   1.752663   0.000000
    11  C    3.121280   3.024578   3.222800   2.809134   4.070743
    12  O    4.305933   3.821355   3.715467   3.570757   4.903825
    13  N    4.312965   3.170046   2.876779   3.715928   4.061978
    14  H    4.718568   3.753515   3.518563   4.452713   4.491444
    15  H    4.561215   2.764318   2.180064   3.419611   3.580094
    16  Cu   5.741866   4.750267   4.295560   4.979321   5.757721
    17  H    9.947451   8.366826   7.538892   8.490135   9.272979
    18  H   10.002282   9.073970   8.473678   9.075888  10.097848
    19  H    9.935582   9.036868   8.468472   8.840384  10.072588
    20  C   10.160024   9.074065   8.422747   9.002720  10.084654
    21  C    9.564465   8.124672   7.360845   8.113015   9.076693
    22  H   10.115113   8.671546   7.941490   8.423445   9.591258
    23  C   10.282883   8.675367   7.864464   8.561808   9.572590
    24  H   10.149502   8.303202   7.420589   8.228642   9.126476
    25  O    8.367021   6.275738   5.317724   6.381476   7.045332
    26  C    8.021018   6.635153   5.928174   6.608522   7.615887
    27  H   11.234903  10.080025   9.387792  10.016796  11.073327
    28  N    7.459958   6.457955   5.901092   6.501373   7.487953
    29  C    7.528763   5.712881   4.857538   5.829390   6.598416
    30  O    6.583007   4.734755   3.892637   4.999503   5.615747
    31  H    8.176649   5.867966   4.843263   6.068590   6.532649
    32  H   11.343841   9.732081   8.902558   9.640046  10.620992
    33  Cl   6.265226   6.146334   5.982590   6.414628   7.103091
    34  H    3.037159   2.129862   2.509220   3.045704   2.438444
    35  H    3.028961   3.467721   3.817220   3.783232   4.283712
    36  O    2.440441   3.259570   3.784344   2.719949   4.158952
    37  H    3.231950   3.976474   4.405619   3.269200   4.874830
    38  H    7.770636   6.509109   5.880609   6.306273   7.505609
    39  H    8.151503   7.149479   6.566173   7.297963   8.151334
    40  H    7.514912   6.838930   6.403529   6.757674   7.904233
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207083   0.000000
    13  N    2.414176   2.660205   0.000000
    14  H    3.250621   3.571167   1.008342   0.000000
    15  H    2.870625   3.053846   1.010458   1.614478   0.000000
    16  Cu   2.912083   2.271048   2.023322   2.558739   2.500409
    17  H    6.960610   5.906137   6.184270   6.578894   6.116210
    18  H    6.908856   5.809477   6.588005   6.953252   6.884534
    19  H    6.827668   5.637348   7.030386   7.606151   7.249584
    20  C    7.041224   5.878552   6.866173   7.346550   7.039926
    21  C    6.510930   5.378290   6.118905   6.647123   6.096688
    22  H    7.161760   5.994471   7.336797   8.056665   7.206813
    23  C    7.311719   6.170213   7.124147   7.752122   6.951548
    24  H    7.314733   6.246607   7.000769   7.641675   6.678256
    25  O    5.754152   4.888586   5.050219   5.668869   4.562836
    26  C    4.979357   3.861879   4.702171   5.332314   4.703466
    27  H    8.117753   6.952175   7.876745   8.323672   8.011014
    28  N    4.388280   3.338471   4.031608   4.537427   4.333584
    29  C    4.738379   3.822025   4.038226   4.670424   3.747851
    30  O    3.957183   3.258562   2.888611   3.503647   2.552255
    31  H    5.818592   5.113585   4.924741   5.504698   4.273870
    32  H    8.348455   7.197999   8.080906   8.651780   7.921543
    33  Cl   3.902883   3.604826   3.203184   3.148647   4.090032
    34  H    3.440561   4.347976   2.530696   2.512084   2.501452
    35  H    2.076589   2.941805   2.070989   2.232720   2.890691
    36  O    1.307445   2.207631   3.599853   4.350823   3.997898
    37  H    1.868278   2.291493   4.280579   5.097232   4.651270
    38  H    4.743963   3.568984   4.984583   5.751880   4.984192
    39  H    5.155935   4.197609   4.454211   4.763661   4.792139
    40  H    4.419703   3.326711   4.531029   5.073832   4.956728
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.472765   0.000000
    18  H    4.580890   2.479032   0.000000
    19  H    5.062678   3.050401   1.760344   0.000000
    20  C    4.889558   2.137375   1.083987   1.087550   0.000000
    21  C    4.313038   1.088564   2.195728   2.170265   1.527865
    22  H    5.691641   3.050775   3.765648   2.576537   2.731434
    23  C    5.478329   2.145150   3.455721   2.776561   2.485437
    24  H    5.578276   2.512480   4.330317   3.782770   3.452741
    25  O    4.063355   2.927543   4.886084   4.795634   4.401024
    26  C    2.947850   2.146643   2.842518   2.763780   2.527041
    27  H    5.916157   2.486689   1.744420   1.753738   1.084458
    28  N    2.028015   2.907809   2.630411   3.078561   2.871738
    29  C    2.804965   2.731170   4.172032   4.247600   3.899959
    30  O    2.057644   3.675180   4.855649   5.125833   4.798172
    31  H    4.319575   3.739336   5.752753   5.739911   5.330647
    32  H    6.383493   2.469256   3.661754   3.090885   2.682298
    33  Cl   2.286931   5.742193   4.982192   5.836429   5.683786
    34  H    4.535718   8.586093   9.112132   9.457475   9.351636
    35  H    3.314701   7.785002   7.645615   7.994363   8.026901
    36  O    4.189753   8.107527   7.925737   7.669788   8.016934
    37  H    4.494653   8.061292   7.756307   7.308511   7.773235
    38  H    3.351088   3.022214   3.383583   2.717734   2.892560
    39  H    2.497313   2.651322   2.198274   3.222391   2.737621
    40  H    2.559750   3.525919   2.541089   2.713853   2.822707
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.161571   0.000000
    23  C    1.527632   1.087571   0.000000
    24  H    2.188085   1.758435   1.080320   0.000000
    25  O    2.903298   3.498498   2.968035   2.302216   0.000000
    26  C    1.544964   2.805123   2.546122   2.827171   2.394660
    27  H    2.143916   2.981749   2.649740   3.655617   5.004353
    28  N    2.540679   4.070246   3.858586   4.262969   3.575700
    29  C    2.593891   3.655153   3.234271   2.977336   1.295847
    30  O    3.648365   4.819089   4.440521   4.178221   2.196568
    31  H    3.834073   4.404115   3.884048   3.110063   0.961412
    32  H    2.145408   1.753973   1.084930   1.752291   3.846183
    33  Cl   5.654494   7.245618   7.045202   7.382113   6.171417
    34  H    8.524947   9.535437   9.379337   9.108976   6.986241
    35  H    7.566436   8.651473   8.615259   8.634403   6.877900
    36  O    7.564582   7.975885   8.258080   8.273139   6.821967
    37  H    7.406866   7.605114   8.004098   8.078795   6.855615
    38  H    2.151196   2.469726   2.646113   2.945630   2.768933
    39  H    2.598610   4.485594   4.089853   4.554132   3.985220
    40  H    2.943642   4.156341   4.166328   4.734655   4.355003
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.463061   0.000000
    28  N    1.474446   3.916873   0.000000
    29  C    1.515460   4.713380   2.384094   0.000000
    30  O    2.387892   5.685815   2.599905   1.216564   0.000000
    31  H    3.228430   5.931572   4.240357   1.863596   2.277860
    32  H    3.478579   2.387196   4.658554   4.190609   5.384788
    33  Cl   4.604319   6.652901   3.197814   4.893922   4.264310
    34  H    7.075501  10.365024   6.530141   6.214943   5.040858
    35  H    6.110025   9.089392   5.185880   5.780683   4.755878
    36  O    6.049722   9.090899   5.511478   5.881328   5.177342
    37  H    5.943333   8.829673   5.494324   5.946534   5.420051
    38  H    1.088454   3.821956   2.072936   2.076219   2.888388
    39  H    2.060550   3.667553   1.009611   2.888806   3.091041
    40  H    2.052674   3.895818   1.007748   3.213276   3.459751
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.712297   0.000000
    33  Cl   6.495015   7.794695   0.000000
    34  H    6.606122  10.375846   5.293728   0.000000
    35  H    6.841827   9.586959   3.346788   2.508016   0.000000
    36  O    6.877058   9.305496   4.922464   3.934472   2.687164
    37  H    7.007265   9.041285   5.270309   4.857714   3.520366
    38  H    3.581821   3.664899   5.040998   7.217428   6.186473
    39  H    4.637840   4.713709   3.154688   6.984758   5.645239
    40  H    5.070908   4.927244   3.253167   6.962593   5.326105
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960373   0.000000
    38  H    5.650163   5.393662   0.000000
    39  H    6.319939   6.367731   2.888667   0.000000
    40  H    5.393701   5.243925   2.228040   1.609986   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 8.72D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.816075    0.139997    0.140250
      2          6           0       -3.974928   -0.817476    0.489125
      3          6           0       -5.291154   -0.429708   -0.175202
      4          1           0       -5.535997    0.610939    0.016699
      5          1           0       -6.091964   -1.040066    0.230137
      6          1           0       -5.262444   -0.581661   -1.247304
      7          6           0       -3.625604   -2.281380    0.236818
      8          1           0       -2.697454   -2.579830    0.717414
      9          1           0       -3.536619   -2.488490   -0.825692
     10          1           0       -4.408913   -2.919115    0.632215
     11          6           0       -2.185539   -0.057798   -1.222622
     12          8           0       -0.992226   -0.050956   -1.404305
     13          7           0       -1.738608    0.098589    1.144664
     14          1           0       -2.012815    0.645269    1.946352
     15          1           0       -1.614228   -0.847332    1.477512
     16         29           0        0.068895    0.696231    0.459399
     17          1           0        4.436535   -0.150803    0.919709
     18          1           0        4.390065    1.915753   -0.448789
     19          1           0        4.529835    0.959291   -1.919997
     20          6           0        4.768323    0.986530   -0.859268
     21          6           0        4.232567   -0.253101   -0.144670
     22          1           0        4.789279   -1.598011   -1.742694
     23          6           0        4.964768   -1.484301   -0.675415
     24          1           0        4.666250   -2.397464   -0.181338
     25          8           0        2.616443   -2.443152    0.865755
     26          6           0        2.702772   -0.368576   -0.327173
     27          1           0        5.848361    1.012173   -0.764884
     28          7           0        1.972975    0.906861   -0.206156
     29          6           0        1.996766   -1.336269    0.601129
     30          8           0        0.887944   -1.099223    1.041982
     31          1           0        2.074634   -3.005042    1.427037
     32          1           0        6.032097   -1.356212   -0.528875
     33         17           0       -0.389026    2.935983    0.521600
     34          1           0       -4.108984   -0.684281    1.560423
     35          1           0       -3.196310    1.157809    0.123804
     36          8           0       -3.048290   -0.190267   -2.196031
     37          1           0       -2.587293   -0.273119   -3.034442
     38          1           0        2.505877   -0.754342   -1.325747
     39          1           0        2.427606    1.516630    0.457777
     40          1           0        1.985055    1.398627   -1.085687
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5581208      0.1821813      0.1595917
 Leave Link  202 at Sat Jul 24 22:23:37 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2147.1351038246 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2754
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.66D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     177
 GePol: Fraction of low-weight points (<1% of avg)   =       6.43%
 GePol: Cavity surface area                          =    370.995 Ang**2
 GePol: Cavity volume                                =    399.930 Ang**3
 Leave Link  301 at Sat Jul 24 22:23:38 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.82D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   592   592   592   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sat Jul 24 22:23:41 2021, MaxMem=  4294967296 cpu:        53.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 22:23:42 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000509   -0.000047    0.000152 Ang=  -0.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999976    0.005820    0.002544   -0.002894 Ang=   0.80 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.11D-02
 Max alpha theta=  8.523 degrees.
 Max  beta theta=  8.542 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Leave Link  401 at Sat Jul 24 22:23:44 2021, MaxMem=  4294967296 cpu:        36.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22753548.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for    662.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.75D-15 for   1683     92.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.04D-14 for    471.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.41D-07 for   1828   1742.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.22D-14 for    471.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.06D-14 for   1953    470.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.67D-15 for    309.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.32D-16 for   2738   2554.
 E= -2905.10561231811    
 DIIS: error= 1.47D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10561231811     IErMin= 1 ErrMin= 1.47D-04
 ErrMax= 1.47D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-05 BMatP= 5.49D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.845 Goal=   None    Shift=    0.000
 Gap=   324.746 Goal=   None    Shift=    0.000
 RMSDP=1.23D-04 MaxDP=2.63D-02              OVMax= 8.91D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.04D-04    CP:  1.00D+00
 E= -2905.10562698469     Delta-E=       -0.000014666581 Rises=F Damp=F
 DIIS: error= 2.00D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10562698469     IErMin= 2 ErrMin= 2.00D-05
 ErrMax= 2.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 5.49D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.223D-01 0.978D+00
 Coeff:      0.223D-01 0.978D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.45D-06 MaxDP=1.52D-03 DE=-1.47D-05 OVMax= 2.63D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.91D-06    CP:  1.00D+00  1.06D+00
 E= -2905.10562697139     Delta-E=        0.000000013300 Rises=F Damp=F
 DIIS: error= 2.47D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2905.10562698469     IErMin= 2 ErrMin= 2.00D-05
 ErrMax= 2.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-06 BMatP= 2.13D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-01 0.554D+00 0.469D+00
 Coeff:     -0.237D-01 0.554D+00 0.469D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.05D-06 MaxDP=1.12D-03 DE= 1.33D-08 OVMax= 1.76D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.66D-06    CP:  1.00D+00  1.06D+00  6.62D-01
 E= -2905.10562746154     Delta-E=       -0.000000490156 Rises=F Damp=F
 DIIS: error= 2.31D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10562746154     IErMin= 4 ErrMin= 2.31D-06
 ErrMax= 2.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 2.13D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.853D-02 0.139D+00 0.155D+00 0.715D+00
 Coeff:     -0.853D-02 0.139D+00 0.155D+00 0.715D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.81D-07 MaxDP=1.04D-04 DE=-4.90D-07 OVMax= 1.62D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.85D-07    CP:  1.00D+00  1.06D+00  7.03D-01  1.07D+00
 E= -2905.10562746693     Delta-E=       -0.000000005384 Rises=F Damp=F
 DIIS: error= 1.76D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10562746693     IErMin= 5 ErrMin= 1.76D-06
 ErrMax= 1.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 3.70D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.343D-03-0.214D-01 0.303D-02 0.363D+00 0.656D+00
 Coeff:     -0.343D-03-0.214D-01 0.303D-02 0.363D+00 0.656D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.49D-07 MaxDP=3.80D-05 DE=-5.38D-09 OVMax= 8.59D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.90D-07    CP:  1.00D+00  1.06D+00  7.20D-01  1.11D+00  9.83D-01
 E= -2905.10562746824     Delta-E=       -0.000000001310 Rises=F Damp=F
 DIIS: error= 7.07D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10562746824     IErMin= 6 ErrMin= 7.07D-07
 ErrMax= 7.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 1.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.446D-03-0.223D-01-0.988D-02 0.143D+00 0.370D+00 0.519D+00
 Coeff:      0.446D-03-0.223D-01-0.988D-02 0.143D+00 0.370D+00 0.519D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.38D-08 MaxDP=7.92D-06 DE=-1.31D-09 OVMax= 4.50D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.98D-08    CP:  1.00D+00  1.06D+00  7.25D-01  1.12D+00  9.83D-01
                    CP:  9.08D-01
 E= -2905.10562746838     Delta-E=       -0.000000000143 Rises=F Damp=F
 DIIS: error= 6.15D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10562746838     IErMin= 7 ErrMin= 6.15D-07
 ErrMax= 6.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-10 BMatP= 1.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.257D-03-0.674D-02-0.462D-02 0.548D-02 0.559D-01 0.208D+00
 Coeff-Com:  0.742D+00
 Coeff:      0.257D-03-0.674D-02-0.462D-02 0.548D-02 0.559D-01 0.208D+00
 Coeff:      0.742D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.86D-08 MaxDP=5.80D-06 DE=-1.43D-10 OVMax= 6.33D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.93D-08    CP:  1.00D+00  1.06D+00  7.27D-01  1.13D+00  9.92D-01
                    CP:  9.47D-01  1.11D+00
 E= -2905.10562746865     Delta-E=       -0.000000000275 Rises=F Damp=F
 DIIS: error= 5.80D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10562746865     IErMin= 8 ErrMin= 5.80D-07
 ErrMax= 5.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 1.97D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.420D-04 0.394D-02 0.155D-02-0.346D-01-0.784D-01-0.864D-01
 Coeff-Com:  0.185D+00 0.101D+01
 Coeff:     -0.420D-04 0.394D-02 0.155D-02-0.346D-01-0.784D-01-0.864D-01
 Coeff:      0.185D+00 0.101D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.43D-08 MaxDP=4.07D-06 DE=-2.75D-10 OVMax= 8.48D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.05D-08    CP:  1.00D+00  1.06D+00  7.28D-01  1.13D+00  1.01D+00
                    CP:  9.63D-01  1.36D+00  1.52D+00
 E= -2905.10562746888     Delta-E=       -0.000000000222 Rises=F Damp=F
 DIIS: error= 5.09D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10562746888     IErMin= 9 ErrMin= 5.09D-07
 ErrMax= 5.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-11 BMatP= 1.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.222D-03 0.551D-02 0.393D-02-0.107D-02-0.394D-01-0.170D+00
 Coeff-Com: -0.625D+00-0.804D-01 0.191D+01
 Coeff:     -0.222D-03 0.551D-02 0.393D-02-0.107D-02-0.394D-01-0.170D+00
 Coeff:     -0.625D+00-0.804D-01 0.191D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.71D-08 MaxDP=9.77D-06 DE=-2.22D-10 OVMax= 1.83D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.28D-08    CP:  1.00D+00  1.06D+00  7.29D-01  1.13D+00  1.02D+00
                    CP:  9.48D-01  1.71D+00  2.59D+00  2.77D+00
 E= -2905.10562746920     Delta-E=       -0.000000000322 Rises=F Damp=F
 DIIS: error= 3.58D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10562746920     IErMin=10 ErrMin= 3.58D-07
 ErrMax= 3.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-11 BMatP= 7.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.561D-06-0.305D-02-0.124D-02 0.349D-01 0.713D-01 0.702D-01
 Coeff-Com: -0.311D+00-0.112D+01 0.263D+00 0.199D+01
 Coeff:      0.561D-06-0.305D-02-0.124D-02 0.349D-01 0.713D-01 0.702D-01
 Coeff:     -0.311D+00-0.112D+01 0.263D+00 0.199D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.08D-07 MaxDP=1.71D-05 DE=-3.22D-10 OVMax= 2.93D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.30D-08    CP:  1.00D+00  1.06D+00  7.31D-01  1.12D+00  1.03D+00
                    CP:  9.03D-01  2.14D+00  3.00D+00  3.00D+00  2.40D+00
 E= -2905.10562746937     Delta-E=       -0.000000000175 Rises=F Damp=F
 DIIS: error= 1.16D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10562746937     IErMin=11 ErrMin= 1.16D-07
 ErrMax= 1.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 3.79D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.715D-04-0.352D-02-0.207D-02 0.204D-01 0.537D-01 0.946D-01
 Coeff-Com:  0.276D-01-0.578D+00-0.457D+00 0.110D+01 0.741D+00
 Coeff:      0.715D-04-0.352D-02-0.207D-02 0.204D-01 0.537D-01 0.946D-01
 Coeff:      0.276D-01-0.578D+00-0.457D+00 0.110D+01 0.741D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.45D-08 MaxDP=5.41D-06 DE=-1.75D-10 OVMax= 9.05D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.12D-08    CP:  1.00D+00  1.06D+00  7.31D-01  1.12D+00  1.03D+00
                    CP:  8.78D-01  2.19D+00  3.00D+00  3.00D+00  2.96D+00
                    CP:  1.32D+00
 E= -2905.10562746950     Delta-E=       -0.000000000123 Rises=F Damp=F
 DIIS: error= 4.03D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10562746950     IErMin=12 ErrMin= 4.03D-08
 ErrMax= 4.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-12 BMatP= 1.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.189D-04-0.264D-03-0.375D-03-0.246D-02-0.239D-02 0.110D-01
 Coeff-Com:  0.672D-01 0.852D-01-0.195D+00-0.108D+00 0.213D+00 0.933D+00
 Coeff:      0.189D-04-0.264D-03-0.375D-03-0.246D-02-0.239D-02 0.110D-01
 Coeff:      0.672D-01 0.852D-01-0.195D+00-0.108D+00 0.213D+00 0.933D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.16D-08 MaxDP=1.89D-06 DE=-1.23D-10 OVMax= 2.69D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.91D-09    CP:  1.00D+00  1.06D+00  7.31D-01  1.12D+00  1.03D+00
                    CP:  8.80D-01  2.20D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.41D+00  1.26D+00
 E= -2905.10562746935     Delta-E=        0.000000000146 Rises=F Damp=F
 DIIS: error= 1.72D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2905.10562746950     IErMin=13 ErrMin= 1.72D-08
 ErrMax= 1.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-13 BMatP= 1.69D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-04 0.801D-03 0.365D-03-0.603D-02-0.152D-01-0.156D-01
 Coeff-Com:  0.204D-01 0.196D+00 0.309D-01-0.344D+00-0.115D+00 0.397D+00
 Coeff-Com:  0.850D+00
 Coeff:     -0.102D-04 0.801D-03 0.365D-03-0.603D-02-0.152D-01-0.156D-01
 Coeff:      0.204D-01 0.196D+00 0.309D-01-0.344D+00-0.115D+00 0.397D+00
 Coeff:      0.850D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.25D-09 MaxDP=6.78D-07 DE= 1.46D-10 OVMax= 7.70D-07

 Error on total polarization charges =  0.01720
 SCF Done:  E(UBHandHLYP) =  -2905.10562747     A.U. after   13 cycles
            NFock= 13  Conv=0.53D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900721085453D+03 PE=-1.116856942030D+04 EE= 3.215607603555D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Sat Jul 24 22:29:49 2021, MaxMem=  4294967296 cpu:      5807.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.94700153D+02


 **** Warning!!: The largest beta MO coefficient is  0.93901132D+02

 Leave Link  801 at Sat Jul 24 22:29:50 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sat Jul 24 22:29:52 2021, MaxMem=  4294967296 cpu:        33.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 22:29:52 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 22:44:09 2021, MaxMem=  4294967296 cpu:     13638.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.59D+02 2.71D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.46D+01 4.97D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.33D-01 1.64D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.67D-03 7.37D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.69D-05 6.65D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.59D-07 4.62D-05.
    106 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.78D-09 3.95D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.25D-11 4.34D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.10D-13 4.15D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.39D-15 4.34D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.73D-16 1.59D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   870 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.02 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Jul 25 00:09:04 2021, MaxMem=  4294967296 cpu:     81138.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Sun Jul 25 00:09:25 2021, MaxMem=  4294967296 cpu:       320.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Jul 25 00:09:25 2021, MaxMem=  4294967296 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Jul 25 00:19:09 2021, MaxMem=  4294967296 cpu:      9310.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.68064974D-01-3.29806247D+00 2.38970800D-01
 Polarizability= 2.41561958D+02-4.36564728D+00 2.16633609D+02
                -6.74606723D+00-2.19356435D+00 1.92870601D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000018105    0.000140688    0.000027146
      2        6           0.000006792    0.000109048   -0.000137137
      3        6          -0.000005064    0.000001270   -0.000026612
      4        1          -0.000018944    0.000048668    0.000007179
      5        1           0.000000129    0.000003712    0.000021725
      6        1           0.000009127   -0.000009812    0.000017803
      7        6           0.000021505   -0.000064603    0.000157017
      8        1          -0.000101677   -0.000008704   -0.000078621
      9        1           0.000002048    0.000006015   -0.000014417
     10        1          -0.000010532    0.000002188   -0.000017135
     11        6           0.000616594    0.000200723   -0.000046669
     12        8           0.000142210   -0.000644359   -0.000059580
     13        7          -0.000018318   -0.000221093   -0.000384114
     14        1          -0.000032607    0.000341740    0.000164700
     15        1          -0.000062311   -0.000208168    0.000107094
     16       29          -0.000276436    0.000361150    0.000328838
     17        1           0.000054014   -0.000019673    0.000042598
     18        1          -0.000060987   -0.000079787    0.000052413
     19        1           0.000051350   -0.000082850    0.000007218
     20        6          -0.000007883    0.000012659   -0.000011941
     21        6           0.000043336    0.000086012   -0.000132399
     22        1          -0.000029605    0.000028543    0.000015501
     23        6           0.000016642   -0.000044346   -0.000053756
     24        1           0.000015426   -0.000033207    0.000002689
     25        8          -0.000139655    0.000143540    0.000073653
     26        6           0.000159035   -0.000054388   -0.000070971
     27        1           0.000000978    0.000000684    0.000018657
     28        7          -0.000206717    0.000912613   -0.000385151
     29        6           0.000370796   -0.000092156    0.000050786
     30        8           0.000144462   -0.000272782   -0.000206970
     31        1           0.000015292   -0.000018495   -0.000030945
     32        1          -0.000003801    0.000013315   -0.000013880
     33       17          -0.000052638    0.000014730   -0.000019023
     34        1          -0.000128454   -0.000068097    0.000067121
     35        1          -0.000164195   -0.000272678    0.000076662
     36        8          -0.000249423    0.000150934   -0.000005546
     37        1           0.000068365    0.000010305    0.000118481
     38        1          -0.000175326    0.000102162   -0.000101513
     39        1           0.000109589   -0.000448292    0.000049332
     40        1          -0.000121221   -0.000047209    0.000389768
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000912613 RMS     0.000178190
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Jul 25 00:19:10 2021, MaxMem=  4294967296 cpu:        11.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002131025 RMS     0.000326253
 Search for a local minimum.
 Step number  15 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .32625D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1 -1  1  0  0  1  1  0 -1  1  1 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00057   0.00100   0.00130   0.00185   0.00189
     Eigenvalues ---    0.00217   0.00253   0.00286   0.00339   0.00720
     Eigenvalues ---    0.00909   0.01131   0.01789   0.01953   0.02047
     Eigenvalues ---    0.02267   0.03604   0.03648   0.03775   0.03808
     Eigenvalues ---    0.03860   0.04090   0.04215   0.04363   0.04439
     Eigenvalues ---    0.04576   0.04654   0.04738   0.04755   0.04787
     Eigenvalues ---    0.04809   0.04872   0.04880   0.04921   0.05000
     Eigenvalues ---    0.05045   0.05122   0.05356   0.05403   0.05902
     Eigenvalues ---    0.05922   0.06173   0.06379   0.06859   0.07984
     Eigenvalues ---    0.08753   0.09458   0.09675   0.11103   0.11167
     Eigenvalues ---    0.12633   0.12681   0.12967   0.13128   0.13484
     Eigenvalues ---    0.13735   0.14132   0.14646   0.14929   0.15258
     Eigenvalues ---    0.15570   0.15915   0.15978   0.16068   0.17052
     Eigenvalues ---    0.18547   0.19127   0.19212   0.19761   0.20148
     Eigenvalues ---    0.20579   0.21654   0.25535   0.25749   0.25850
     Eigenvalues ---    0.27169   0.28533   0.30179   0.30593   0.31646
     Eigenvalues ---    0.31883   0.32511   0.34258   0.34546   0.34882
     Eigenvalues ---    0.34908   0.34921   0.35007   0.35014   0.35182
     Eigenvalues ---    0.35307   0.35523   0.35644   0.35659   0.35897
     Eigenvalues ---    0.36162   0.36299   0.36364   0.36495   0.38209
     Eigenvalues ---    0.39913   0.43373   0.46844   0.46979   0.47546
     Eigenvalues ---    0.47793   0.48508   0.51892   0.55041   0.55255
     Eigenvalues ---    0.72985   0.85551   0.88780   1.46901
 Eigenvalue     1 is  -5.66D-04 should be greater than     0.000000 Eigenvector:
                          D98       D99       D89      D102       D95
   1                    0.26491   0.26139  -0.26100   0.25573  -0.25338
                         D103      D100       D91       D90       D92
   1                    0.25222   0.23098  -0.23048  -0.23012  -0.22814
 RFO step:  Lambda=-7.12501770D-04 EMin=-5.65588242D-04
 Quartic linear search produced a step of -0.01815.
 Iteration  1 RMS(Cart)=  0.27703849 RMS(Int)=  0.01826328
 Iteration  2 RMS(Cart)=  0.06642805 RMS(Int)=  0.00092030
 Iteration  3 RMS(Cart)=  0.00185801 RMS(Int)=  0.00041515
 Iteration  4 RMS(Cart)=  0.00000206 RMS(Int)=  0.00041515
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00041515
 ITry= 1 IFail=0 DXMaxC= 1.12D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91619   0.00016   0.00000  -0.00072  -0.00072   2.91547
    R2        2.86225  -0.00001   0.00000  -0.00008  -0.00008   2.86217
    R3        2.78470  -0.00043   0.00000   0.00333   0.00333   2.78803
    R4        2.05345   0.00002   0.00000  -0.00008  -0.00008   2.05337
    R5        2.88091   0.00003   0.00000   0.00069   0.00069   2.88160
    R6        2.88374  -0.00005   0.00000  -0.00050  -0.00050   2.88323
    R7        2.05572   0.00010   0.00000  -0.00020  -0.00020   2.05551
    R8        2.05253   0.00002   0.00000  -0.00003  -0.00003   2.05250
    R9        2.05114  -0.00001   0.00000  -0.00007  -0.00007   2.05108
   R10        2.04695  -0.00002   0.00000  -0.00013  -0.00013   2.04682
   R11        2.05408  -0.00008   0.00000  -0.00035  -0.00035   2.05373
   R12        2.05254   0.00001   0.00000   0.00034   0.00034   2.05288
   R13        2.04982   0.00001   0.00000  -0.00006  -0.00006   2.04976
   R14        2.28106   0.00002   0.00000   0.00168   0.00169   2.28274
   R15        2.47071   0.00018   0.00000  -0.00242  -0.00242   2.46829
   R16        1.90549  -0.00003   0.00000   0.00048   0.00048   1.90597
   R17        1.90949   0.00005   0.00000   0.00081   0.00081   1.91030
   R18        3.82352   0.00015   0.00000  -0.00471  -0.00471   3.81881
   R19        3.83239   0.00028   0.00000  -0.01028  -0.01028   3.82211
   R20        4.32167   0.00000   0.00000   0.00262   0.00262   4.32429
   R21        2.05709   0.00005   0.00000  -0.00215  -0.00215   2.05494
   R22        2.04844   0.00007   0.00000   0.00061   0.00061   2.04905
   R23        2.05517  -0.00009   0.00000   0.00108   0.00108   2.05625
   R24        2.88725  -0.00008   0.00000  -0.00159  -0.00159   2.88566
   R25        2.04933   0.00000   0.00000   0.00023   0.00023   2.04956
   R26        2.88681   0.00004   0.00000   0.00018   0.00018   2.88699
   R27        2.91956   0.00007   0.00000  -0.00817  -0.00817   2.91139
   R28        2.05521   0.00002   0.00000   0.00040   0.00040   2.05561
   R29        2.04151   0.00002   0.00000   0.00270   0.00270   2.04421
   R30        2.05022  -0.00001   0.00000   0.00011   0.00011   2.05033
   R31        2.44880  -0.00016   0.00000  -0.00049  -0.00049   2.44831
   R32        1.81681   0.00002   0.00000   0.00021   0.00021   1.81702
   R33        2.78630   0.00060   0.00000  -0.00252  -0.00252   2.78378
   R34        2.86380   0.00008   0.00000   0.00159   0.00159   2.86540
   R35        2.05688   0.00018   0.00000   0.00110   0.00110   2.05798
   R36        1.90789   0.00024   0.00000   0.00183   0.00183   1.90972
   R37        1.90437   0.00000   0.00000   0.00008   0.00008   1.90445
   R38        2.29897  -0.00011   0.00000  -0.00016  -0.00016   2.29881
   R39        1.81484  -0.00001   0.00000   0.00034   0.00034   1.81518
    A1        2.02085   0.00045  -0.00001  -0.00026  -0.00028   2.02057
    A2        1.95795   0.00122   0.00000   0.00783   0.00784   1.96578
    A3        1.89843  -0.00056   0.00000  -0.00382  -0.00381   1.89462
    A4        1.88100  -0.00160   0.00000  -0.00140  -0.00142   1.87958
    A5        1.82799   0.00047   0.00000   0.00173   0.00173   1.82972
    A6        1.86762  -0.00006   0.00000  -0.00497  -0.00496   1.86266
    A7        1.97362  -0.00017   0.00000  -0.00255  -0.00255   1.97107
    A8        1.96700   0.00022   0.00000   0.00309   0.00309   1.97009
    A9        1.81235   0.00001   0.00000  -0.00035  -0.00035   1.81200
   A10        1.94937  -0.00005   0.00000  -0.00134  -0.00134   1.94803
   A11        1.86670   0.00003   0.00000  -0.00064  -0.00064   1.86605
   A12        1.88440  -0.00004   0.00000   0.00192   0.00191   1.88632
   A13        1.94049   0.00005   0.00000   0.00104   0.00104   1.94153
   A14        1.90840   0.00001   0.00000  -0.00025  -0.00025   1.90815
   A15        1.95275  -0.00002   0.00000   0.00009   0.00009   1.95285
   A16        1.88228  -0.00002   0.00000  -0.00005  -0.00005   1.88223
   A17        1.89152  -0.00003   0.00000  -0.00072  -0.00072   1.89079
   A18        1.88629   0.00001   0.00000  -0.00015  -0.00015   1.88614
   A19        1.96683   0.00013   0.00000   0.00105   0.00105   1.96788
   A20        1.94272  -0.00001   0.00000  -0.00003  -0.00003   1.94270
   A21        1.91604  -0.00002   0.00000  -0.00057  -0.00057   1.91547
   A22        1.88621  -0.00004   0.00000   0.00053   0.00053   1.88673
   A23        1.86923  -0.00006   0.00000  -0.00006  -0.00006   1.86917
   A24        1.87930  -0.00001   0.00000  -0.00100  -0.00100   1.87830
   A25        2.14866  -0.00079   0.00000  -0.00312  -0.00312   2.14555
   A26        1.99154   0.00038   0.00000   0.00337   0.00337   1.99491
   A27        2.14226   0.00041   0.00000  -0.00021  -0.00021   2.14204
   A28        1.90482   0.00093   0.00000  -0.00159  -0.00068   1.90413
   A29        1.91860   0.00048   0.00000   0.00698   0.00761   1.92621
   A30        1.99768  -0.00213  -0.00001  -0.03188  -0.03118   1.96651
   A31        1.85366  -0.00043   0.00000   0.00107  -0.00007   1.85360
   A32        1.93057   0.00045   0.00002   0.00359   0.00270   1.93327
   A33        1.85262   0.00081  -0.00001   0.02483   0.02412   1.87674
   A34        1.67217  -0.00031   0.00002  -0.00358  -0.00311   1.66906
   A35        1.66615  -0.00013   0.00002   0.02059   0.02073   1.68688
   A36        1.89050   0.00007   0.00000   0.00126   0.00126   1.89176
   A37        1.97799  -0.00012   0.00001  -0.00825  -0.00824   1.96975
   A38        1.86952   0.00003   0.00000   0.00224   0.00224   1.87176
   A39        1.93795   0.00000   0.00000   0.00308   0.00308   1.94102
   A40        1.87955  -0.00001   0.00000  -0.00081  -0.00081   1.87874
   A41        1.90467   0.00004   0.00000   0.00273   0.00273   1.90740
   A42        1.89164  -0.00007   0.00000  -0.00187  -0.00191   1.88973
   A43        1.90249  -0.00001   0.00000   0.00298   0.00300   1.90548
   A44        1.88395   0.00004   0.00000   0.00923   0.00923   1.89318
   A45        1.90005   0.00011  -0.00001   0.00808   0.00805   1.90810
   A46        1.93115  -0.00004   0.00000   0.00186   0.00187   1.93302
   A47        1.95338  -0.00004   0.00001  -0.01985  -0.01982   1.93356
   A48        1.92610  -0.00005   0.00000  -0.00310  -0.00311   1.92299
   A49        1.97133   0.00000   0.00000  -0.00471  -0.00471   1.96662
   A50        1.90652   0.00003   0.00000   0.00733   0.00733   1.91385
   A51        1.89214   0.00003   0.00000   0.00057   0.00055   1.89270
   A52        1.87930   0.00001   0.00000   0.00053   0.00053   1.87983
   A53        1.88584  -0.00001   0.00000  -0.00039  -0.00038   1.88546
   A54        1.92724   0.00006   0.00000   0.00403   0.00403   1.93127
   A55        1.99957  -0.00020  -0.00001   0.02062   0.02056   2.02013
   A56        2.02268  -0.00065   0.00001   0.01735   0.01732   2.04000
   A57        1.89018   0.00025   0.00000  -0.00835  -0.00817   1.88201
   A58        1.84574   0.00087   0.00000  -0.01143  -0.01183   1.83391
   A59        1.86747  -0.00025   0.00000  -0.01285  -0.01290   1.85457
   A60        1.82491   0.00001   0.00000  -0.01014  -0.01023   1.81468
   A61        1.98429   0.00124  -0.00001  -0.04169  -0.04180   1.94249
   A62        1.84387  -0.00028   0.00002   0.04520   0.04523   1.88911
   A63        1.92662  -0.00058  -0.00001   0.00151   0.00108   1.92770
   A64        1.93215  -0.00053   0.00000  -0.00318  -0.00180   1.93034
   A65        1.92256  -0.00022   0.00000  -0.00062  -0.00228   1.92028
   A66        1.84816   0.00030   0.00000   0.00343   0.00347   1.85163
   A67        2.03504  -0.00030   0.00000   0.00276   0.00276   2.03780
   A68        2.12738  -0.00025   0.00000   0.00883   0.00883   2.13621
   A69        2.12018   0.00055   0.00000  -0.01150  -0.01151   2.10868
   A70        1.91979  -0.00016   0.00000  -0.00020  -0.00020   1.91959
   A71        3.33831  -0.00045   0.00004   0.01701   0.01762   3.35593
   A72        3.12448   0.00111   0.00010   0.11420   0.11438   3.23885
    D1       -1.36410  -0.00039  -0.00002   0.00913   0.00912  -1.35498
    D2        0.86750  -0.00041  -0.00002   0.00775   0.00773   0.87523
    D3        2.90221  -0.00035  -0.00002   0.01132   0.01130   2.91351
    D4        2.75017   0.00040  -0.00001   0.00453   0.00452   2.75468
    D5       -1.30142   0.00038  -0.00001   0.00315   0.00313  -1.29829
    D6        0.73329   0.00044  -0.00001   0.00671   0.00670   0.73999
    D7        0.68760   0.00010  -0.00001   0.00842   0.00840   0.69600
    D8        2.91919   0.00007  -0.00002   0.00703   0.00702   2.92621
    D9       -1.32928   0.00014  -0.00002   0.01060   0.01059  -1.31869
   D10       -2.37320  -0.00002   0.00002   0.00352   0.00355  -2.36965
   D11        0.80821  -0.00008   0.00002   0.00238   0.00241   0.81061
   D12       -0.16490   0.00061   0.00002   0.01267   0.01269  -0.15221
   D13        3.01650   0.00056   0.00002   0.01153   0.01155   3.02805
   D14        1.81949   0.00008   0.00002   0.00724   0.00726   1.82675
   D15       -1.28229   0.00003   0.00002   0.00610   0.00612  -1.27617
   D16       -1.37365  -0.00001   0.00002   0.02453   0.02494  -1.34871
   D17        0.65281   0.00027   0.00002   0.02884   0.02879   0.68160
   D18        2.73558   0.00023   0.00000   0.04447   0.04416   2.77974
   D19        2.66485  -0.00025   0.00003   0.02020   0.02062   2.68547
   D20       -1.59187   0.00003   0.00003   0.02451   0.02446  -1.56741
   D21        0.49089  -0.00001   0.00001   0.04014   0.03984   0.53073
   D22        0.70709  -0.00003   0.00002   0.02120   0.02162   0.72870
   D23        2.73355   0.00026   0.00002   0.02552   0.02546   2.75901
   D24       -1.46687   0.00021   0.00000   0.04115   0.04083  -1.42603
   D25       -0.90939   0.00008  -0.00001   0.00577   0.00576  -0.90363
   D26       -2.98584   0.00006  -0.00001   0.00535   0.00534  -2.98050
   D27        1.20827   0.00006  -0.00001   0.00564   0.00563   1.21390
   D28        3.13303  -0.00004  -0.00001   0.00482   0.00481   3.13784
   D29        1.05658  -0.00006  -0.00001   0.00440   0.00439   1.06098
   D30       -1.03250  -0.00006  -0.00001   0.00469   0.00468  -1.02782
   D31        1.07483   0.00002  -0.00001   0.00364   0.00363   1.07846
   D32       -1.00162   0.00001  -0.00001   0.00322   0.00321  -0.99841
   D33       -3.09071   0.00001  -0.00001   0.00351   0.00350  -3.08720
   D34        0.91385   0.00009   0.00000   0.01276   0.01276   0.92662
   D35       -1.20849   0.00006   0.00000   0.01134   0.01134  -1.19715
   D36        2.99565   0.00008   0.00000   0.01298   0.01298   3.00862
   D37       -3.12505   0.00001   0.00000   0.01072   0.01072  -3.11433
   D38        1.03579  -0.00003   0.00000   0.00930   0.00930   1.04508
   D39       -1.04326   0.00000   0.00000   0.01093   0.01093  -1.03233
   D40       -1.07749  -0.00002   0.00000   0.01035   0.01035  -1.06714
   D41        3.08335  -0.00005   0.00000   0.00893   0.00893   3.09228
   D42        1.00430  -0.00003   0.00000   0.01056   0.01056   1.01486
   D43        3.09845  -0.00007   0.00000  -0.00383  -0.00382   3.09462
   D44       -0.00350  -0.00010   0.00000  -0.00489  -0.00489  -0.00839
   D45        1.35118   0.00014   0.00001   0.00485   0.00644   1.35762
   D46       -0.80906   0.00015   0.00000   0.02824   0.02822  -0.78084
   D47       -2.81259  -0.00001   0.00000   0.01160   0.01341  -2.79919
   D48       -1.80020   0.00000  -0.00004   0.07659   0.07451  -1.72569
   D49        2.38853  -0.00026  -0.00007   0.05422   0.05385   2.44238
   D50        0.33908   0.00003  -0.00010   0.01329   0.01319   0.35227
   D51        2.24579   0.00052  -0.00005   0.10921   0.10865   2.35444
   D52        0.15134   0.00027  -0.00008   0.08684   0.08798   0.23932
   D53       -1.89811   0.00055  -0.00011   0.04591   0.04732  -1.85079
   D54        0.26884   0.00006  -0.00007   0.06650   0.06402   0.33285
   D55       -1.82562  -0.00020  -0.00010   0.04414   0.04335  -1.78227
   D56        2.40812   0.00009  -0.00013   0.00321   0.00269   2.41081
   D57        3.08830  -0.00001  -0.00008   0.04890   0.05055   3.13885
   D58        0.96617   0.00010  -0.00009   0.04675   0.04792   1.01409
   D59       -1.02428   0.00017  -0.00010   0.01799   0.01830  -1.00598
   D60       -0.94510   0.00001  -0.00002   0.02117   0.02116  -0.92394
   D61       -3.01221  -0.00001  -0.00001   0.01412   0.01410  -2.99811
   D62        1.11741  -0.00001  -0.00002   0.03233   0.03232   1.14973
   D63       -3.07755   0.00000  -0.00002   0.02319   0.02318  -3.05437
   D64        1.13853  -0.00001  -0.00001   0.01614   0.01612   1.15465
   D65       -1.01504  -0.00001  -0.00002   0.03435   0.03434  -0.98070
   D66        1.13646  -0.00001  -0.00001   0.02060   0.02059   1.15706
   D67       -0.93065  -0.00002  -0.00001   0.01355   0.01354  -0.91711
   D68       -3.08422  -0.00003  -0.00001   0.03177   0.03175  -3.05246
   D69       -3.12501   0.00001  -0.00002   0.05621   0.05620  -3.06881
   D70        1.03707   0.00001  -0.00002   0.06099   0.06096   1.09803
   D71       -1.06211   0.00000  -0.00002   0.05946   0.05945  -1.00266
   D72       -1.06473  -0.00002  -0.00002   0.06028   0.06028  -1.00445
   D73        3.09735  -0.00002  -0.00002   0.06506   0.06504  -3.12079
   D74        0.99817  -0.00002  -0.00002   0.06354   0.06353   1.06170
   D75        1.07551  -0.00001  -0.00002   0.05510   0.05507   1.13058
   D76       -1.04560  -0.00001  -0.00003   0.05988   0.05984  -0.98576
   D77        3.13841  -0.00002  -0.00002   0.05836   0.05832  -3.08645
   D78        1.34124   0.00025  -0.00005   0.10136   0.10146   1.44270
   D79       -0.81637  -0.00023  -0.00005   0.08410   0.08394  -0.73243
   D80       -2.85935  -0.00001  -0.00005   0.09222   0.09220  -2.76716
   D81       -0.72594   0.00034  -0.00005   0.09699   0.09707  -0.62887
   D82       -2.88355  -0.00014  -0.00006   0.07973   0.07955  -2.80401
   D83        1.35664   0.00007  -0.00006   0.08785   0.08781   1.44445
   D84       -2.84839   0.00025  -0.00005   0.09903   0.09908  -2.74931
   D85        1.27718  -0.00023  -0.00005   0.08177   0.08156   1.35874
   D86       -0.76580  -0.00002  -0.00005   0.08989   0.08982  -0.67598
   D87       -3.09671   0.00000   0.00001   0.00784   0.00783  -3.08888
   D88        0.00855   0.00000   0.00000   0.01041   0.01042   0.01897
   D89       -2.64344  -0.00005  -0.00004  -0.27098  -0.27139  -2.91482
   D90       -0.57120   0.00005  -0.00002  -0.24328  -0.24302  -0.81421
   D91        1.46696  -0.00003  -0.00001  -0.24136  -0.24123   1.22573
   D92       -0.39390  -0.00035  -0.00003  -0.24231  -0.24282  -0.63671
   D93        1.67834  -0.00025  -0.00001  -0.21462  -0.21444   1.46390
   D94       -2.56668  -0.00033  -0.00001  -0.21269  -0.21266  -2.77934
   D95        1.54449  -0.00006  -0.00003  -0.26413  -0.26449   1.28000
   D96       -2.66646   0.00004  -0.00001  -0.23643  -0.23611  -2.90257
   D97       -0.62830  -0.00005  -0.00001  -0.23450  -0.23433  -0.86263
   D98       -0.67243  -0.00005  -0.00001   0.24459   0.24454  -0.42789
   D99        2.50533  -0.00003   0.00000   0.24157   0.24154   2.74687
   D100      -2.90828  -0.00003   0.00000   0.21382   0.21390  -2.69438
   D101       0.26948  -0.00001   0.00000   0.21081   0.21090   0.48039
   D102       1.40663  -0.00010  -0.00001   0.23691   0.23685   1.64348
   D103      -1.69879  -0.00008   0.00000   0.23390   0.23386  -1.46494
         Item               Value     Threshold  Converged?
 Maximum Force            0.002131     0.000450     NO 
 RMS     Force            0.000326     0.000300     NO 
 Maximum Displacement     1.117319     0.001800     NO 
 RMS     Displacement     0.329809     0.001200     NO 
 Predicted change in Energy=-6.650012D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Jul 25 00:19:10 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.827142   -0.261896    0.450651
      2          6           0       -4.005441   -0.876877   -0.332705
      3          6           0       -5.263902   -0.017074   -0.285028
      4          1           0       -5.524387    0.242899    0.736859
      5          1           0       -6.094586   -0.572268   -0.709030
      6          1           0       -5.148584    0.899265   -0.850887
      7          6           0       -3.634663   -1.251526   -1.764504
      8          1           0       -2.754962   -1.887409   -1.818176
      9          1           0       -3.449669   -0.367740   -2.368514
     10          1           0       -4.451517   -1.797878   -2.223630
     11          6           0       -2.095439    0.869431   -0.241234
     12          8           0       -0.890652    0.952916   -0.268147
     13          7           0       -1.823762   -1.267514    0.848970
     14          1           0       -2.170493   -1.782893    1.643592
     15          1           0       -1.691332   -1.944250    0.109794
     16         29           0       -0.020968   -0.450273    1.256150
     17          1           0        4.550092   -0.449589    0.351147
     18          1           0        4.137489    1.542480    1.737803
     19          1           0        3.745963    2.491298    0.305795
     20          6           0        4.326108    1.648129    0.675263
     21          6           0        4.015751    0.376765   -0.111576
     22          1           0        4.027907    1.411425   -2.007116
     23          6           0        4.498346    0.542868   -1.551528
     24          1           0        4.286127   -0.322472   -2.164984
     25          8           0        2.905426   -2.046560   -1.135027
     26          6           0        2.507403    0.065371   -0.072981
     27          1           0        5.375752    1.894723    0.558006
     28          7           0        1.820403    0.383908    1.190597
     29          6           0        2.092100   -1.355740   -0.400306
     30          8           0        1.026978   -1.798452   -0.013854
     31          1           0        2.536239   -2.913458   -1.326653
     32          1           0        5.570977    0.705898   -1.560425
     33         17           0       -0.590887    0.328232    3.331123
     34          1           0       -4.227593   -1.793427    0.209274
     35          1           0       -3.212404    0.175614    1.367631
     36          8           0       -2.877902    1.772866   -0.768135
     37          1           0       -2.352013    2.479125   -1.151933
     38          1           0        2.023363    0.664710   -0.842716
     39          1           0        2.350876    0.041800    1.979794
     40          1           0        1.758706    1.382995    1.307491
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542802   0.000000
     3  C    2.557139   1.524880   0.000000
     4  H    2.758961   2.169116   1.086136   0.000000
     5  H    3.481003   2.144512   1.085383   1.755056   0.000000
     6  H    2.903686   2.174849   1.083130   1.758687   1.755122
     7  C    2.557023   1.525742   2.523320   3.472921   2.761637
     8  H    2.791966   2.188949   3.484749   4.328525   3.756712
     9  H    2.889019   2.170857   2.784838   3.784267   3.129106
    10  H    3.485629   2.150075   2.754889   3.752375   2.548687
    11  C    1.514594   2.589608   3.290436   3.620344   4.276741
    12  O    2.396337   3.613063   4.479562   4.794337   5.440726
    13  N    1.475364   2.511708   3.831986   3.998568   4.598986
    14  H    2.041502   2.844934   4.050540   4.021767   4.732753
    15  H    2.058291   2.586541   4.078376   4.457482   4.684171
    16  Cu   2.925564   4.310740   5.481901   5.571155   6.384798
    17  H    7.380292   8.593450   9.844098  10.105614  10.698046
    18  H    7.308804   8.743432   9.742186   9.800135  10.731007
    19  H    7.127886   8.475644   9.371161   9.548848  10.356240
    20  C    7.407268   8.763924   9.780764   9.950413  10.744175
    21  C    6.895590   8.121578   9.289626   9.578726  10.172341
    22  H    7.472102   8.519076   9.557400  10.007056  10.396390
    23  C    7.636697   8.707216   9.859972  10.285032  10.684734
    24  H    7.579170   8.509684   9.738098  10.246293  10.485295
    25  O    6.209810   7.054925   8.460451   8.933495   9.129909
    26  C    5.370164   6.585775   7.774635   8.074467   8.649009
    27  H    8.482334   9.822520  10.842873  11.026039  11.800851
    28  N    4.750184   6.152275   7.247456   7.360142   8.195725
    29  C    5.110730   6.116689   7.477705   7.865091   8.229882
    30  O    4.175046   5.126033   6.543853   6.902976   7.259716
    31  H    6.241429   6.923090   8.385477   8.899121   8.964026
    32  H    8.689617   9.783673  10.933614  11.340149  11.766220
    33  Cl   3.694077   5.151223   5.918855   5.574667   6.886541
    34  H    2.089285   1.087730   2.115112   2.471163   2.412504
    35  H    1.086598   2.151229   2.641411   2.397429   3.630265
    36  O    2.372397   2.912401   3.021634   3.407299   3.981231
    37  H    3.210486   3.829845   3.932128   4.316503   4.849125
    38  H    5.104782   6.243644   7.340305   7.722792   8.212739
    39  H    5.407623   6.826008   7.944666   7.975281   8.884407
    40  H    4.946700   6.404893   7.335757   7.393841   8.340480
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784341   0.000000
     8  H    3.798767   1.086785   0.000000
     9  H    2.606685   1.086336   1.759228   0.000000
    10  H    3.105625   1.084688   1.746628   1.752137   0.000000
    11  C    3.113562   3.031175   3.243746   2.808888   4.073762
    12  O    4.297960   3.824689   3.734392   3.564301   4.906174
    13  N    4.317278   3.179602   2.892244   3.715558   4.077653
    14  H    4.720745   3.747168   3.512317   4.442515   4.489844
    15  H    4.578328   2.787364   2.202637   3.423323   3.617308
    16  Cu   5.705551   4.777567   4.357931   4.990089   5.792639
    17  H    9.865527   8.491719   7.754811   8.449818   9.459193
    18  H    9.661584   8.971007   8.480271   8.836048  10.031050
    19  H    9.109635   8.530445   8.120735   8.191650   9.591334
    20  C    9.625992   8.816708   8.298121   8.590169   9.865356
    21  C    9.208943   7.994519   7.340403   7.834574   8.993579
    22  H    9.263216   8.115734   7.544886   7.694815   9.069021
    23  C    9.678905   8.331329   7.654269   8.041618   9.275283
    24  H    9.603816   7.985138   7.221235   7.738605   8.861529
    25  O    8.580543   6.618239   5.703685   6.687837   7.441204
    26  C    7.740457   6.505417   5.878056   6.398732   7.518215
    27  H   10.664782   9.822449   9.276813   9.569290  10.860387
    28  N    7.280112   6.415996   5.928369   6.403585   7.466868
    29  C    7.597077   5.887929   5.078094   5.963320   6.807269
    30  O    6.790867   5.009471   4.191248   5.256589   5.907370
    31  H    8.591840   6.405760   5.412132   6.587658   7.132869
    32  H   10.744758   9.413658   8.724273   9.120184  10.351769
    33  Cl   6.211915   6.142119   6.008957   6.414271   7.090845
    34  H    3.036899   2.130968   2.507594   3.046758   2.443191
    35  H    3.032209   3.467752   3.822916   3.782897   4.281031
    36  O    2.434343   3.272978   3.809897   2.733190   4.164726
    37  H    3.226050   3.992267   4.435411   3.284747   4.883566
    38  H    7.175787   6.044412   5.504292   5.774781   7.063663
    39  H    8.061632   7.177683   6.649512   7.260980   8.205226
    40  H    7.252810   6.742869   6.390504   6.610995   7.820079
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207976   0.000000
    13  N    2.414309   2.654987   0.000000
    14  H    3.254693   3.574548   1.008594   0.000000
    15  H    2.864145   3.029439   1.010886   1.614983   0.000000
    16  Cu   2.878750   2.246947   2.020828   2.558602   2.517184
    17  H    6.801015   5.652631   6.445374   6.972401   6.422432
    18  H    6.574113   5.445514   6.650008   7.131452   6.984472
    19  H    6.087007   4.918762   6.741331   7.420435   7.019735
    20  C    6.533192   5.346768   6.808234   7.410492   7.030969
    21  C    6.132387   4.942595   6.142167   6.783388   6.164974
    22  H    6.395894   5.237028   7.041021   7.870927   6.960715
    23  C    6.730640   5.554863   7.000638   7.751863   6.874435
    24  H    6.770955   5.658944   6.878065   7.637148   6.598090
    25  O    5.857519   4.915134   5.187329   5.792685   4.763427
    26  C    4.675572   3.517471   4.624453   5.314642   4.658472
    27  H    7.583449   6.390410   7.868761   8.464583   8.054953
    28  N    4.197581   3.130737   4.015450   4.563713   4.349797
    29  C    4.744699   3.774144   4.111259   4.746544   3.862758
    30  O    4.113246   3.363331   3.025406   3.601554   2.725024
    31  H    6.077896   5.273790   5.143158   5.679248   4.568928
    32  H    7.780806   6.594213   8.023821   8.740147   7.909112
    33  Cl   3.913860   3.665356   3.198041   3.130457   4.092935
    34  H    3.440909   4.348046   2.542479   2.507796   2.542689
    35  H    2.077845   2.944572   2.068805   2.235505   2.896487
    36  O    1.306165   2.207141   3.601410   4.354340   3.999457
    37  H    1.867169   2.290409   4.280184   5.100266   4.647011
    38  H    4.167520   2.984070   4.625545   5.455357   4.638201
    39  H    5.038616   4.048564   4.518923   4.887260   4.876550
    40  H    4.185299   3.112346   4.479902   5.057116   4.940425
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.659788   0.000000
    18  H    4.636358   2.461990   0.000000
    19  H    4.872964   3.049180   1.761873   0.000000
    20  C    4.861871   2.134395   1.084311   1.088122   0.000000
    21  C    4.341632   1.087425   2.189501   2.172150   1.527025
    22  H    5.523424   3.049173   3.748814   2.568107   2.709264
    23  C    5.412355   2.146583   3.456753   2.795015   2.491961
    24  H    5.501960   2.533131   4.328035   3.783362   3.457148
    25  O    4.102396   2.732024   4.759448   4.834731   4.352725
    26  C    2.902609   2.148871   2.849205   2.750022   2.524416
    27  H    5.925453   2.494053   1.746222   1.753775   1.084578
    28  N    2.022573   2.974996   2.647756   2.988603   2.853486
    29  C    2.833509   2.725347   4.141836   4.246592   3.894980
    30  O    2.128072   3.790117   4.889316   5.088910   4.820587
    31  H    4.390611   3.597397   5.640060   5.774054   5.293333
    32  H    6.367078   2.455904   3.692298   3.162453   2.726867
    33  Cl   2.288316   5.992907   5.135232   5.713119   5.742174
    34  H    4.538249   8.881092   9.134510   9.052390   9.231861
    35  H    3.254140   7.853691   7.485070   7.410044   7.712122
    36  O    4.147547   7.833721   7.453087   6.748707   7.348246
    37  H    4.451293   7.646939   7.165300   6.269803   6.973271
    38  H    3.134919   3.008543   3.449505   2.760950   2.928140
    39  H    2.528130   2.780378   2.345759   3.278503   2.860705
    40  H    2.555533   3.473441   2.422646   2.486145   2.657359
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159570   0.000000
    23  C    1.527727   1.087781   0.000000
    24  H    2.185983   1.760114   1.081748   0.000000
    25  O    2.855307   3.738738   3.068551   2.437135   0.000000
    26  C    1.540639   2.804402   2.525462   2.773222   2.397211
    27  H    2.145259   2.937706   2.654710   3.676671   4.950008
    28  N    2.552501   4.019233   3.836131   4.223588   3.534541
    29  C    2.604875   3.739838   3.274148   2.999248   1.295588
    30  O    3.697821   4.825140   4.460562   4.174677   2.201625
    31  H    3.806696   4.625226   3.980781   3.236992   0.961526
    32  H    2.150865   1.754528   1.084986   1.753247   3.855146
    33  Cl   5.751143   7.141664   7.055965   7.376712   6.149012
    34  H    8.530264   9.128896   9.203299   8.960147   7.263002
    35  H    7.380700   8.083208   8.253002   8.303941   6.973464
    36  O    7.064178   7.025376   7.519019   7.593744   6.940426
    37  H    6.786065   6.524929   7.129951   7.275997   6.937059
    38  H    2.141748   2.435489   2.577363   2.800540   2.866090
    39  H    2.694037   4.536932   4.163283   4.588799   3.790895
    40  H    2.849649   4.017051   4.047892   4.621100   4.363796
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.460072   0.000000
    28  N    1.473114   3.914491   0.000000
    29  C    1.516303   4.718712   2.373008   0.000000
    30  O    2.380964   5.733969   2.615898   1.216480   0.000000
    31  H    3.232019   5.893503   4.209702   1.865975   2.290097
    32  H    3.465292   2.437041   4.662468   4.206996   5.414016
    33  Cl   4.610469   6.763494   3.224790   4.894665   4.281256
    34  H    6.992494  10.293119   6.502464   6.364093   5.259309
    35  H    5.899467   8.795865   5.040225   5.797276   4.876249
    36  O    5.692125   8.360401   5.276353   5.884249   5.345217
    37  H    5.532113   7.936231   5.223642   5.917878   5.568705
    38  H    1.089034   3.835813   2.062620   2.069461   2.783337
    39  H    2.058869   3.821606   1.010580   2.772176   3.018918
    40  H    2.049972   3.729157   1.007792   3.244748   3.521788
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.729061   0.000000
    33  Cl   6.479379   7.876449   0.000000
    34  H    7.025878  10.265984   5.241470   0.000000
    35  H    7.060342   9.273753   3.278863   2.499904   0.000000
    36  O    7.182374   8.552760   4.911346   3.936424   2.687862
    37  H    7.280487   8.129267   5.275007   4.860595   3.520602
    38  H    3.646988   3.619719   4.936441   6.798792   5.704218
    39  H    4.438525   4.831483   3.249940   7.055428   5.598458
    40  H    5.099292   4.818383   3.275393   6.865240   5.115987
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960553   0.000000
    38  H    5.025532   4.746750   0.000000
    39  H    6.155309   6.153490   2.908925   0.000000
    40  H    5.094934   4.914090   2.282403   1.612905   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.96D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.758898    0.084495    0.032513
      2          6           0       -3.959683   -0.828092    0.357374
      3          6           0       -5.181111   -0.532998   -0.506507
      4          1           0       -5.433416    0.523178   -0.483604
      5          1           0       -6.033120   -1.086823   -0.125174
      6          1           0       -5.025833   -0.823908   -1.538220
      7          6           0       -3.600809   -2.310866    0.335497
      8          1           0       -2.748398   -2.546347    0.967198
      9          1           0       -3.377170   -2.648065   -0.672674
     10          1           0       -4.438527   -2.896111    0.699178
     11          6           0       -1.978398   -0.273410   -1.215173
     12          8           0       -0.771097   -0.286806   -1.253262
     13          7           0       -1.799728    0.179799    1.149477
     14          1           0       -2.170062    0.803618    1.850166
     15          1           0       -1.693661   -0.719041    1.599727
     16         29           0        0.034569    0.781441    0.551876
     17          1           0        4.604231   -0.128374    0.488284
     18          1           0        4.271529    1.759389   -1.056725
     19          1           0        3.924276    0.649735   -2.380462
     20          6           0        4.467481    0.766058   -1.444830
     21          6           0        4.106354   -0.339362   -0.455165
     22          1           0        4.167366   -1.874189   -1.973165
     23          6           0        4.599648   -1.681180   -0.993805
     24          1           0        4.353099   -2.508415   -0.341828
     25          8           0        2.898340   -1.984120    1.541896
     26          6           0        2.586169   -0.375182   -0.207529
     27          1           0        5.526878    0.712408   -1.670908
     28          7           0        1.909484    0.933214   -0.191399
     29          6           0        2.112581   -1.079633    1.048909
     30          8           0        1.028718   -0.821516    1.537212
     31          1           0        2.493677   -2.405088    2.305810
     32          1           0        5.678194   -1.654064   -1.108694
     33         17           0       -0.508192    2.995820    0.356112
     34          1           0       -4.221642   -0.559242    1.378282
     35          1           0       -3.128120    1.090152   -0.149210
     36          8           0       -2.720760   -0.522517   -2.260597
     37          1           0       -2.164609   -0.700316   -3.023320
     38          1           0        2.129915   -0.944482   -1.016062
     39          1           0        2.422862    1.592051    0.377504
     40          1           0        1.889404    1.322804   -1.120625
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5163386      0.1863788      0.1685330
 Leave Link  202 at Sun Jul 25 00:19:10 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2151.9066527506 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2733
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.66D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     178
 GePol: Fraction of low-weight points (<1% of avg)   =       6.51%
 GePol: Cavity surface area                          =    369.866 Ang**2
 GePol: Cavity volume                                =    400.654 Ang**3
 Leave Link  301 at Sun Jul 25 00:19:10 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.01D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   599   599   599   599   599 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sun Jul 25 00:19:13 2021, MaxMem=  4294967296 cpu:        32.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Jul 25 00:19:13 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998247    0.058630    0.000123   -0.008109 Ang=   6.79 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75661756608    
 Leave Link  401 at Sun Jul 25 00:19:20 2021, MaxMem=  4294967296 cpu:       109.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22407867.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.33D-15 for    293.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.16D-15 for   2713   1943.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for    312.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.02D-08 for   1679   1625.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.40D-14 for    312.
 Iteration    2 A*A^-1 deviation from orthogonality  is 9.97D-15 for   2383    831.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.89D-15 for    164.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.09D-16 for   2256    818.
 E= -2904.85795018096    
 DIIS: error= 8.94D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.85795018096     IErMin= 1 ErrMin= 8.94D-03
 ErrMax= 8.94D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-01 BMatP= 7.10D-01
 IDIUse=3 WtCom= 9.11D-01 WtEn= 8.94D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.477 Goal=   None    Shift=    0.000
 Gap=     0.475 Goal=   None    Shift=    0.000
 GapD=    0.475 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.24D-03 MaxDP=1.35D+00              OVMax= 8.59D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.21D-03    CP:  1.03D+00
 E= -2905.09574359516     Delta-E=       -0.237793414203 Rises=F Damp=F
 DIIS: error= 1.70D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09574359516     IErMin= 2 ErrMin= 1.70D-03
 ErrMax= 1.70D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-02 BMatP= 7.10D-01
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02
 Coeff-Com: -0.800D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.786D-01 0.108D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.22D-04 MaxDP=1.91D-01 DE=-2.38D-01 OVMax= 2.10D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.48D-04    CP:  1.02D+00  1.02D+00
 E= -2905.10243496817     Delta-E=       -0.006691373002 Rises=F Damp=F
 DIIS: error= 1.20D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10243496817     IErMin= 3 ErrMin= 1.20D-03
 ErrMax= 1.20D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-02 BMatP= 1.78D-02
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02
 Coeff-Com: -0.517D-01 0.493D+00 0.558D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.510D-01 0.487D+00 0.564D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.71D-04 MaxDP=6.78D-02 DE=-6.69D-03 OVMax= 1.11D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.27D-04    CP:  1.02D+00  1.02D+00  9.56D-01
 E= -2905.10413471313     Delta-E=       -0.001699744960 Rises=F Damp=F
 DIIS: error= 4.56D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10413471313     IErMin= 4 ErrMin= 4.56D-04
 ErrMax= 4.56D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-03 BMatP= 1.02D-02
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.56D-03
 Coeff-Com: -0.728D-02 0.103D-01 0.237D+00 0.760D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.725D-02 0.103D-01 0.236D+00 0.761D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.22D-04 MaxDP=1.63D-02 DE=-1.70D-03 OVMax= 3.61D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.92D-05    CP:  1.02D+00  1.02D+00  1.00D+00  9.98D-01
 E= -2905.10436286049     Delta-E=       -0.000228147365 Rises=F Damp=F
 DIIS: error= 2.11D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10436286049     IErMin= 5 ErrMin= 2.11D-04
 ErrMax= 2.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-04 BMatP= 1.18D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03
 Coeff-Com:  0.200D-02-0.491D-01 0.539D-01 0.368D+00 0.625D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.199D-02-0.490D-01 0.538D-01 0.367D+00 0.626D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.40D-05 MaxDP=9.69D-03 DE=-2.28D-04 OVMax= 1.89D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.77D-05    CP:  1.02D+00  1.02D+00  1.03D+00  1.01D+00  8.38D-01
 E= -2905.10440885244     Delta-E=       -0.000045991947 Rises=F Damp=F
 DIIS: error= 1.89D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10440885244     IErMin= 6 ErrMin= 1.89D-04
 ErrMax= 1.89D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-05 BMatP= 1.91D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03
 Coeff-Com:  0.145D-02-0.244D-01 0.914D-02 0.118D+00 0.315D+00 0.581D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.145D-02-0.244D-01 0.913D-02 0.118D+00 0.314D+00 0.582D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.84D-05 MaxDP=4.61D-03 DE=-4.60D-05 OVMax= 1.59D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.44D-05    CP:  1.02D+00  1.02D+00  1.03D+00  1.03D+00  7.94D-01
                    CP:  9.85D-01
 E= -2905.10442299359     Delta-E=       -0.000014141156 Rises=F Damp=F
 DIIS: error= 1.78D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10442299359     IErMin= 7 ErrMin= 1.78D-04
 ErrMax= 1.78D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 3.32D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03
 Coeff-Com:  0.103D-04 0.665D-02-0.170D-01-0.891D-01-0.969D-01 0.289D+00
 Coeff-Com:  0.907D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.102D-04 0.664D-02-0.170D-01-0.889D-01-0.967D-01 0.288D+00
 Coeff:      0.908D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.49D-05 MaxDP=2.28D-03 DE=-1.41D-05 OVMax= 2.60D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.10D-06    CP:  1.02D+00  1.02D+00  1.04D+00  1.05D+00  8.24D-01
                    CP:  1.08D+00  1.68D+00
 E= -2905.10444121207     Delta-E=       -0.000018218473 Rises=F Damp=F
 DIIS: error= 1.53D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10444121207     IErMin= 8 ErrMin= 1.53D-04
 ErrMax= 1.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-06 BMatP= 1.37D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03
 Coeff-Com: -0.484D-03 0.105D-01-0.856D-02-0.633D-01-0.140D+00-0.899D-01
 Coeff-Com:  0.174D+00 0.112D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.483D-03 0.105D-01-0.855D-02-0.632D-01-0.140D+00-0.897D-01
 Coeff:      0.174D+00 0.112D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.12D-05 MaxDP=1.42D-03 DE=-1.82D-05 OVMax= 2.94D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.66D-06    CP:  1.02D+00  1.02D+00  1.03D+00  1.06D+00  8.35D-01
                    CP:  1.21D+00  2.01D+00  1.85D+00
 E= -2905.10445839276     Delta-E=       -0.000017180691 Rises=F Damp=F
 DIIS: error= 1.26D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10445839276     IErMin= 9 ErrMin= 1.26D-04
 ErrMax= 1.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-06 BMatP= 7.63D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03
 Coeff-Com: -0.187D-03-0.388D-02 0.158D-01 0.783D-01 0.686D-01-0.335D+00
 Coeff-Com: -0.913D+00 0.226D+00 0.186D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.186D-03-0.388D-02 0.158D-01 0.782D-01 0.685D-01-0.335D+00
 Coeff:     -0.912D+00 0.226D+00 0.186D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.48D-05 MaxDP=3.58D-03 DE=-1.72D-05 OVMax= 5.69D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.67D-06    CP:  1.02D+00  1.02D+00  1.03D+00  1.08D+00  8.15D-01
                    CP:  1.32D+00  2.78D+00  3.00D+00  2.65D+00
 E= -2905.10448441221     Delta-E=       -0.000026019449 Rises=F Damp=F
 DIIS: error= 7.33D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10448441221     IErMin=10 ErrMin= 7.33D-05
 ErrMax= 7.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 5.38D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.445D-03-0.120D-01 0.141D-01 0.845D-01 0.160D+00-0.697D-01
 Coeff-Com: -0.375D+00-0.101D+01 0.606D+00 0.160D+01
 Coeff:      0.445D-03-0.120D-01 0.141D-01 0.845D-01 0.160D+00-0.697D-01
 Coeff:     -0.375D+00-0.101D+01 0.606D+00 0.160D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.90D-05 MaxDP=4.43D-03 DE=-2.60D-05 OVMax= 6.01D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.73D-05    CP:  1.02D+00  1.02D+00  1.04D+00  1.09D+00  7.73D-01
                    CP:  1.39D+00  3.00D+00  3.00D+00  3.00D+00  2.73D+00
 E= -2905.10449897226     Delta-E=       -0.000014560057 Rises=F Damp=F
 DIIS: error= 1.89D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10449897226     IErMin=11 ErrMin= 1.89D-05
 ErrMax= 1.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-07 BMatP= 2.37D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.163D-03-0.238D-02 0.186D-03 0.529D-02 0.208D-01 0.738D-01
 Coeff-Com:  0.101D+00-0.292D+00-0.327D+00 0.465D+00 0.955D+00
 Coeff:      0.163D-03-0.238D-02 0.186D-03 0.529D-02 0.208D-01 0.738D-01
 Coeff:      0.101D+00-0.292D+00-0.327D+00 0.465D+00 0.955D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.57D-06 MaxDP=9.97D-04 DE=-1.46D-05 OVMax= 1.54D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.96D-06    CP:  1.02D+00  1.02D+00  1.04D+00  1.10D+00  7.68D-01
                    CP:  1.45D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.20D+00
 E= -2905.10450002330     Delta-E=       -0.000001051040 Rises=F Damp=F
 DIIS: error= 8.47D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10450002330     IErMin=12 ErrMin= 8.47D-06
 ErrMax= 8.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-08 BMatP= 3.79D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.649D-05 0.864D-03-0.185D-02-0.990D-02-0.144D-01 0.309D-01
 Coeff-Com:  0.882D-01 0.393D-01-0.190D+00-0.723D-01 0.326D+00 0.804D+00
 Coeff:     -0.649D-05 0.864D-03-0.185D-02-0.990D-02-0.144D-01 0.309D-01
 Coeff:      0.882D-01 0.393D-01-0.190D+00-0.723D-01 0.326D+00 0.804D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.76D-06 MaxDP=3.10D-04 DE=-1.05D-06 OVMax= 3.41D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.54D-07    CP:  1.02D+00  1.02D+00  1.03D+00  1.10D+00  7.66D-01
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.25D+00  1.21D+00
 E= -2905.10450010546     Delta-E=       -0.000000082158 Rises=F Damp=F
 DIIS: error= 7.31D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10450010546     IErMin=13 ErrMin= 7.31D-06
 ErrMax= 7.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-08 BMatP= 7.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.327D-04 0.761D-03-0.687D-03-0.475D-02-0.772D-02-0.754D-02
 Coeff-Com:  0.196D-01 0.627D-01-0.516D-02-0.119D+00-0.409D-01 0.351D+00
 Coeff-Com:  0.751D+00
 Coeff:     -0.327D-04 0.761D-03-0.687D-03-0.475D-02-0.772D-02-0.754D-02
 Coeff:      0.196D-01 0.627D-01-0.516D-02-0.119D+00-0.409D-01 0.351D+00
 Coeff:      0.751D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.29D-07 MaxDP=1.93D-04 DE=-8.22D-08 OVMax= 1.23D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.15D-07    CP:  1.02D+00  1.02D+00  1.03D+00  1.10D+00  7.65D-01
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.28D+00  1.24D+00  1.20D+00
 E= -2905.10450013754     Delta-E=       -0.000000032078 Rises=F Damp=F
 DIIS: error= 6.86D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10450013754     IErMin=14 ErrMin= 6.86D-06
 ErrMax= 6.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 3.55D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-05-0.161D-03 0.439D-03 0.223D-02 0.376D-02-0.124D-01
 Coeff-Com: -0.207D-01-0.230D-02 0.546D-01-0.151D-02-0.884D-01-0.167D+00
 Coeff-Com:  0.149D+00 0.108D+01
 Coeff:     -0.195D-05-0.161D-03 0.439D-03 0.223D-02 0.376D-02-0.124D-01
 Coeff:     -0.207D-01-0.230D-02 0.546D-01-0.151D-02-0.884D-01-0.167D+00
 Coeff:      0.149D+00 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.57D-07 MaxDP=1.07D-04 DE=-3.21D-08 OVMax= 1.07D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.40D-07    CP:  1.02D+00  1.02D+00  1.04D+00  1.10D+00  7.64D-01
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.29D+00  1.24D+00  1.35D+00  1.43D+00
 E= -2905.10450016841     Delta-E=       -0.000000030874 Rises=F Damp=F
 DIIS: error= 5.88D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10450016841     IErMin=15 ErrMin= 5.88D-06
 ErrMax= 5.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 1.64D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.211D-04-0.519D-03 0.505D-03 0.353D-02 0.485D-02 0.589D-02
 Coeff-Com: -0.178D-01-0.375D-01 0.504D-02 0.813D-01 0.171D-01-0.297D+00
 Coeff-Com: -0.566D+00 0.157D+00 0.164D+01
 Coeff:      0.211D-04-0.519D-03 0.505D-03 0.353D-02 0.485D-02 0.589D-02
 Coeff:     -0.178D-01-0.375D-01 0.504D-02 0.813D-01 0.171D-01-0.297D+00
 Coeff:     -0.566D+00 0.157D+00 0.164D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.78D-07 MaxDP=5.84D-05 DE=-3.09D-08 OVMax= 1.79D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.23D-07    CP:  1.02D+00  1.02D+00  1.03D+00  1.10D+00  7.64D-01
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.30D+00  1.28D+00  1.57D+00  1.83D+00  2.12D+00
 E= -2905.10450021138     Delta-E=       -0.000000042965 Rises=F Damp=F
 DIIS: error= 4.01D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10450021138     IErMin=16 ErrMin= 4.01D-06
 ErrMax= 4.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-09 BMatP= 1.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.994D-06 0.173D-03-0.341D-03-0.199D-02-0.384D-02 0.110D-01
 Coeff-Com:  0.174D-01 0.318D-02-0.451D-01 0.603D-02 0.561D-01 0.921D-01
 Coeff-Com: -0.179D+00-0.999D+00 0.184D+00 0.186D+01
 Coeff:     -0.994D-06 0.173D-03-0.341D-03-0.199D-02-0.384D-02 0.110D-01
 Coeff:      0.174D-01 0.318D-02-0.451D-01 0.603D-02 0.561D-01 0.921D-01
 Coeff:     -0.179D+00-0.999D+00 0.184D+00 0.186D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.07D-06 MaxDP=1.31D-04 DE=-4.30D-08 OVMax= 2.51D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.53D-07    CP:  1.02D+00  1.02D+00  1.04D+00  1.10D+00  7.62D-01
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.31D+00  1.30D+00  1.97D+00  2.68D+00  3.00D+00
                    CP:  1.87D+00
 E= -2905.10450024581     Delta-E=       -0.000000034426 Rises=F Damp=F
 DIIS: error= 1.40D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10450024581     IErMin=17 ErrMin= 1.40D-06
 ErrMax= 1.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 5.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.528D-05 0.188D-03-0.258D-03-0.159D-02-0.236D-02 0.227D-02
 Coeff-Com:  0.103D-01 0.867D-02-0.149D-01-0.179D-01 0.110D-01 0.115D+00
 Coeff-Com:  0.125D+00-0.378D+00-0.465D+00 0.620D+00 0.988D+00
 Coeff:     -0.528D-05 0.188D-03-0.258D-03-0.159D-02-0.236D-02 0.227D-02
 Coeff:      0.103D-01 0.867D-02-0.149D-01-0.179D-01 0.110D-01 0.115D+00
 Coeff:      0.125D+00-0.378D+00-0.465D+00 0.620D+00 0.988D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.06D-07 MaxDP=3.74D-05 DE=-3.44D-08 OVMax= 9.68D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.29D-07    CP:  1.02D+00  1.02D+00  1.04D+00  1.10D+00  7.61D-01
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.32D+00  1.32D+00  2.10D+00  2.89D+00  3.00D+00
                    CP:  2.35D+00  1.54D+00
 E= -2905.10450025059     Delta-E=       -0.000000004783 Rises=F Damp=F
 DIIS: error= 4.39D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10450025059     IErMin=18 ErrMin= 4.39D-07
 ErrMax= 4.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-10 BMatP= 1.34D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-05 0.298D-04-0.303D-04-0.929D-04-0.190D-04-0.119D-02
 Coeff-Com: -0.171D-02 0.283D-02 0.604D-02-0.815D-02-0.121D-01 0.208D-01
 Coeff-Com:  0.117D+00 0.176D+00-0.246D+00-0.351D+00 0.307D+00 0.991D+00
 Coeff:     -0.183D-05 0.298D-04-0.303D-04-0.929D-04-0.190D-04-0.119D-02
 Coeff:     -0.171D-02 0.283D-02 0.604D-02-0.815D-02-0.121D-01 0.208D-01
 Coeff:      0.117D+00 0.176D+00-0.246D+00-0.351D+00 0.307D+00 0.991D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.89D-07 MaxDP=1.91D-05 DE=-4.78D-09 OVMax= 3.19D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.44D-08    CP:  1.02D+00  1.02D+00  1.04D+00  1.10D+00  7.61D-01
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.32D+00  1.34D+00  2.12D+00  2.89D+00  3.00D+00
                    CP:  2.51D+00  1.76D+00  1.26D+00
 E= -2905.10450025120     Delta-E=       -0.000000000609 Rises=F Damp=F
 DIIS: error= 2.32D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10450025120     IErMin=19 ErrMin= 2.32D-07
 ErrMax= 2.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-11 BMatP= 4.48D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.997D-06-0.359D-04 0.484D-04 0.314D-03 0.347D-03 0.113D-03
 Coeff-Com: -0.243D-02-0.143D-02 0.202D-02 0.441D-02-0.267D-02-0.232D-01
 Coeff-Com: -0.251D-01 0.684D-01 0.896D-01-0.995D-01-0.208D+00-0.815D-01
 Coeff-Com:  0.128D+01
 Coeff:      0.997D-06-0.359D-04 0.484D-04 0.314D-03 0.347D-03 0.113D-03
 Coeff:     -0.243D-02-0.143D-02 0.202D-02 0.441D-02-0.267D-02-0.232D-01
 Coeff:     -0.251D-01 0.684D-01 0.896D-01-0.995D-01-0.208D+00-0.815D-01
 Coeff:      0.128D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.67D-08 MaxDP=9.76D-06 DE=-6.09D-10 OVMax= 1.13D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.06D-08    CP:  1.02D+00  1.02D+00  1.04D+00  1.10D+00  7.61D-01
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.32D+00  1.34D+00  2.14D+00  2.90D+00  3.00D+00
                    CP:  2.54D+00  1.85D+00  1.44D+00  1.61D+00
 E= -2905.10450025120     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 1.58D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10450025120     IErMin=20 ErrMin= 1.58D-07
 ErrMax= 1.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 6.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.349D-06-0.946D-05 0.147D-04 0.645D-04 0.726D-04 0.741D-04
 Coeff-Com: -0.157D-03-0.668D-03-0.210D-03 0.189D-02 0.577D-03-0.798D-02
 Coeff-Com: -0.207D-01-0.134D-01 0.491D-01 0.341D-01-0.708D-01-0.152D+00
 Coeff-Com:  0.204D+00 0.975D+00
 Coeff:      0.349D-06-0.946D-05 0.147D-04 0.645D-04 0.726D-04 0.741D-04
 Coeff:     -0.157D-03-0.668D-03-0.210D-03 0.189D-02 0.577D-03-0.798D-02
 Coeff:     -0.207D-01-0.134D-01 0.491D-01 0.341D-01-0.708D-01-0.152D+00
 Coeff:      0.204D+00 0.975D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.47D-08 MaxDP=5.47D-06 DE= 2.73D-12 OVMax= 2.90D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10450025126     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 1.32D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10450025126     IErMin=20 ErrMin= 1.32D-07
 ErrMax= 1.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-12 BMatP= 1.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.365D-05-0.525D-05-0.433D-04-0.217D-04-0.956D-04 0.505D-03
 Coeff-Com:  0.521D-04-0.294D-03-0.578D-03 0.692D-03 0.327D-02 0.155D-02
 Coeff-Com: -0.166D-01-0.105D-01 0.255D-01 0.371D-01 0.132D-02-0.272D+00
 Coeff-Com:  0.150D+00 0.108D+01
 Coeff:      0.365D-05-0.525D-05-0.433D-04-0.217D-04-0.956D-04 0.505D-03
 Coeff:      0.521D-04-0.294D-03-0.578D-03 0.692D-03 0.327D-02 0.155D-02
 Coeff:     -0.166D-01-0.105D-01 0.255D-01 0.371D-01 0.132D-02-0.272D+00
 Coeff:      0.150D+00 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.73D-08 MaxDP=3.49D-06 DE=-6.09D-11 OVMax= 1.68D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.65D-08    CP:  1.00D+00
 E= -2905.10450025125     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 1.10D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10450025126     IErMin=20 ErrMin= 1.10D-07
 ErrMax= 1.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-12 BMatP= 6.01D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.277D-05-0.708D-06 0.168D-04-0.615D-04-0.446D-04 0.109D-03
 Coeff-Com:  0.219D-03-0.582D-03-0.331D-04 0.291D-02 0.818D-02 0.838D-02
 Coeff-Com: -0.195D-01-0.196D-01 0.296D-01 0.742D-01-0.108D+00-0.475D+00
 Coeff-Com:  0.133D+00 0.137D+01
 Coeff:     -0.277D-05-0.708D-06 0.168D-04-0.615D-04-0.446D-04 0.109D-03
 Coeff:      0.219D-03-0.582D-03-0.331D-04 0.291D-02 0.818D-02 0.838D-02
 Coeff:     -0.195D-01-0.196D-01 0.296D-01 0.742D-01-0.108D+00-0.475D+00
 Coeff:      0.133D+00 0.137D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.44D-08 MaxDP=2.41D-06 DE= 9.09D-12 OVMax= 1.90D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.51D-09    CP:  1.00D+00  1.74D+00
 E= -2905.10450025130     Delta-E=       -0.000000000056 Rises=F Damp=F
 DIIS: error= 8.57D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10450025130     IErMin=20 ErrMin= 8.57D-08
 ErrMax= 8.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-12 BMatP= 3.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.792D-05-0.891D-05 0.274D-04-0.178D-03 0.129D-03 0.109D-03
 Coeff-Com: -0.717D-04-0.332D-03-0.147D-03 0.228D-02 0.839D-02-0.256D-02
 Coeff-Com: -0.146D-01-0.541D-02 0.180D-01 0.738D-01-0.174D+00-0.372D+00
 Coeff-Com:  0.304D+00 0.116D+01
 Coeff:      0.792D-05-0.891D-05 0.274D-04-0.178D-03 0.129D-03 0.109D-03
 Coeff:     -0.717D-04-0.332D-03-0.147D-03 0.228D-02 0.839D-02-0.256D-02
 Coeff:     -0.146D-01-0.541D-02 0.180D-01 0.738D-01-0.174D+00-0.372D+00
 Coeff:      0.304D+00 0.116D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.18D-09 MaxDP=1.71D-06 DE=-5.64D-11 OVMax= 1.58D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.54D-09    CP:  1.00D+00  1.98D+00  1.71D+00
 E= -2905.10450025141     Delta-E=       -0.000000000105 Rises=F Damp=F
 DIIS: error= 6.56D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10450025141     IErMin=20 ErrMin= 6.56D-08
 ErrMax= 6.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-12 BMatP= 1.77D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-04 0.431D-04-0.149D-04-0.870D-05-0.715D-04 0.275D-03
 Coeff-Com: -0.228D-03-0.186D-02-0.388D-02-0.231D-02 0.103D-01 0.707D-02
 Coeff-Com: -0.179D-01-0.396D-01 0.892D-01 0.263D+00-0.174D+00-0.881D+00
 Coeff-Com:  0.232D+00 0.152D+01
 Coeff:     -0.130D-04 0.431D-04-0.149D-04-0.870D-05-0.715D-04 0.275D-03
 Coeff:     -0.228D-03-0.186D-02-0.388D-02-0.231D-02 0.103D-01 0.707D-02
 Coeff:     -0.179D-01-0.396D-01 0.892D-01 0.263D+00-0.174D+00-0.881D+00
 Coeff:      0.232D+00 0.152D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.76D-09 MaxDP=1.25D-06 DE=-1.05D-10 OVMax= 2.06D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.88D-09    CP:  1.00D+00  2.06D+00  2.40D+00  2.07D+00
 E= -2905.10450025133     Delta-E=        0.000000000080 Rises=F Damp=F
 DIIS: error= 4.05D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10450025141     IErMin=20 ErrMin= 4.05D-08
 ErrMax= 4.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-13 BMatP= 1.07D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-04 0.100D-03-0.792D-04-0.986D-04 0.116D-03 0.290D-03
 Coeff-Com: -0.210D-03-0.262D-02-0.662D-02 0.424D-02 0.116D-01 0.326D-03
 Coeff-Com: -0.181D-01-0.327D-01 0.129D+00 0.229D+00-0.227D+00-0.765D+00
 Coeff-Com: -0.585D-01 0.174D+01
 Coeff:     -0.158D-04 0.100D-03-0.792D-04-0.986D-04 0.116D-03 0.290D-03
 Coeff:     -0.210D-03-0.262D-02-0.662D-02 0.424D-02 0.116D-01 0.326D-03
 Coeff:     -0.181D-01-0.327D-01 0.129D+00 0.229D+00-0.227D+00-0.765D+00
 Coeff:     -0.585D-01 0.174D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.18D-09 MaxDP=6.53D-07 DE= 8.00D-11 OVMax= 2.15D-06

 Error on total polarization charges =  0.01723
 SCF Done:  E(UBHandHLYP) =  -2905.10450025     A.U. after   25 cycles
            NFock= 25  Conv=0.82D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900692087534D+03 PE=-1.117792568552D+04 EE= 3.220222444986D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Sun Jul 25 00:31:25 2021, MaxMem=  4294967296 cpu:     11528.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.94507320D+02


 **** Warning!!: The largest beta MO coefficient is  0.93213762D+02

 Leave Link  801 at Sun Jul 25 00:31:25 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sun Jul 25 00:31:28 2021, MaxMem=  4294967296 cpu:        42.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Jul 25 00:31:28 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Jul 25 00:45:57 2021, MaxMem=  4294967296 cpu:     13738.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 2.75D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.49D+01 5.48D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.34D-01 1.78D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.02D-03 6.96D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.05D-05 7.80D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.70D-07 4.58D-05.
    106 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.89D-09 4.69D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.65D-11 5.24D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.27D-13 4.24D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.25D-14 4.98D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 9.14D-16 1.33D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 2.74D-15 2.53D-09.
      3 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 1.27D-15 1.80D-09.
      3 vectors produced by pass 13 Test12= 8.78D-14 1.00D-09 XBig12= 4.88D-15 2.66D-09.
      3 vectors produced by pass 14 Test12= 8.78D-14 1.00D-09 XBig12= 3.35D-15 2.59D-09.
      3 vectors produced by pass 15 Test12= 8.78D-14 1.00D-09 XBig12= 6.22D-15 3.87D-09.
      1 vectors produced by pass 16 Test12= 8.78D-14 1.00D-09 XBig12= 1.29D-15 1.49D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   887 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.24 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Jul 25 02:13:59 2021, MaxMem=  4294967296 cpu:     84300.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     265
 Leave Link  701 at Sun Jul 25 02:14:18 2021, MaxMem=  4294967296 cpu:       289.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Jul 25 02:14:18 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Jul 25 02:24:14 2021, MaxMem=  4294967296 cpu:      9507.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.29172836D-01-3.16593389D+00 4.84025792D-01
 Polarizability= 2.38867462D+02-6.39273387D+00 2.13883389D+02
                -4.83147121D+00-3.47835774D+00 1.98963525D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000162849    0.000036938    0.000154505
      2        6           0.000058125   -0.000281481   -0.000034598
      3        6          -0.000060224    0.000044991    0.000041553
      4        1           0.000001287   -0.000053314    0.000031134
      5        1           0.000045340   -0.000025398    0.000013350
      6        1          -0.000026541   -0.000026793   -0.000023894
      7        6           0.000141747    0.000048325    0.000135846
      8        1          -0.000037370   -0.000018231    0.000060096
      9        1          -0.000017972   -0.000021419    0.000027279
     10        1          -0.000017504   -0.000050882    0.000015961
     11        6          -0.000580200   -0.000220182   -0.000452722
     12        8           0.000594348   -0.000363989    0.000250547
     13        7           0.001108148   -0.000262848   -0.000412785
     14        1           0.000097412    0.000402176   -0.000068553
     15        1          -0.000359757    0.000284643    0.000051936
     16       29           0.001370777   -0.000504129   -0.001721752
     17        1          -0.000136844   -0.000314535   -0.000115648
     18        1           0.000222451    0.000097445    0.000141370
     19        1           0.000518807   -0.000010708   -0.000148943
     20        6           0.000298787   -0.000033413   -0.000101071
     21        6          -0.000067984   -0.000046598    0.000646262
     22        1          -0.000018925   -0.000370432   -0.000044192
     23        6          -0.000005512   -0.000157597    0.000633734
     24        1          -0.000211000   -0.000576166   -0.000198015
     25        8           0.001341618    0.000570054   -0.000859102
     26        6          -0.000045659    0.000197839   -0.000701153
     27        1          -0.000066908    0.000063737    0.000017089
     28        7          -0.000059723   -0.000777230    0.000552840
     29        6          -0.001889373   -0.000067780   -0.000223853
     30        8          -0.000734120    0.002638431    0.001806190
     31        1          -0.000079438    0.000189786    0.000236641
     32        1          -0.000017791   -0.000175809   -0.000041679
     33       17           0.000240079   -0.000248357    0.000001654
     34        1          -0.000014349   -0.000203800   -0.000100669
     35        1           0.000019703    0.000026236    0.000060471
     36        8           0.000213421   -0.000192186    0.000140218
     37        1          -0.000064800    0.000069238   -0.000139047
     38        1          -0.000707803    0.000338936    0.000044942
     39        1          -0.000151084    0.000067570   -0.000054566
     40        1          -0.000738320   -0.000073069    0.000378624
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002638431 RMS     0.000506525
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sun Jul 25 02:24:14 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.008438812 RMS     0.001203501
 Search for a local minimum.
 Step number  16 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12035D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.13D-03 DEPred=-6.65D-04 R=-1.70D+00
 Trust test=-1.70D+00 RLast= 1.01D+00 DXMaxT set to 4.24D-01
 ITU= -1  0  0  1 -1  1  0  0  1  1  0 -1  1  1 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.75373.
 Iteration  1 RMS(Cart)=  0.24879676 RMS(Int)=  0.01037911
 Iteration  2 RMS(Cart)=  0.02547660 RMS(Int)=  0.00011169
 Iteration  3 RMS(Cart)=  0.00018457 RMS(Int)=  0.00007695
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00007695
 ITry= 1 IFail=0 DXMaxC= 8.69D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91547   0.00010   0.00054   0.00000   0.00054   2.91601
    R2        2.86217  -0.00036   0.00006   0.00000   0.00006   2.86223
    R3        2.78803  -0.00096  -0.00251   0.00000  -0.00251   2.78552
    R4        2.05337   0.00005   0.00006   0.00000   0.00006   2.05343
    R5        2.88160   0.00000  -0.00052   0.00000  -0.00052   2.88108
    R6        2.88323  -0.00019   0.00038   0.00000   0.00038   2.88361
    R7        2.05551   0.00012   0.00015   0.00000   0.00015   2.05567
    R8        2.05250   0.00001   0.00002   0.00000   0.00002   2.05252
    R9        2.05108  -0.00003   0.00005   0.00000   0.00005   2.05113
   R10        2.04682  -0.00001   0.00010   0.00000   0.00010   2.04692
   R11        2.05373  -0.00002   0.00027   0.00000   0.00027   2.05399
   R12        2.05288  -0.00004  -0.00025   0.00000  -0.00025   2.05262
   R13        2.04976   0.00003   0.00005   0.00000   0.00005   2.04981
   R14        2.28274   0.00056  -0.00127   0.00000  -0.00127   2.28147
   R15        2.46829  -0.00017   0.00182   0.00000   0.00182   2.47012
   R16        1.90597  -0.00029  -0.00036   0.00000  -0.00036   1.90561
   R17        1.91030  -0.00028  -0.00061   0.00000  -0.00061   1.90969
   R18        3.81881  -0.00045   0.00355   0.00000   0.00356   3.82237
   R19        3.82211  -0.00174   0.00775   0.00000   0.00775   3.82986
   R20        4.32429  -0.00014  -0.00197   0.00000  -0.00197   4.32232
   R21        2.05494   0.00012   0.00162   0.00000   0.00162   2.05656
   R22        2.04905   0.00009  -0.00046   0.00000  -0.00046   2.04859
   R23        2.05625  -0.00023  -0.00081   0.00000  -0.00081   2.05544
   R24        2.88566   0.00025   0.00120   0.00000   0.00120   2.88685
   R25        2.04956  -0.00005  -0.00017   0.00000  -0.00017   2.04938
   R26        2.88699  -0.00055  -0.00013   0.00000  -0.00013   2.88685
   R27        2.91139   0.00018   0.00616   0.00000   0.00616   2.91755
   R28        2.05561  -0.00027  -0.00030   0.00000  -0.00030   2.05531
   R29        2.04421   0.00061  -0.00203   0.00000  -0.00203   2.04217
   R30        2.05033  -0.00004  -0.00008   0.00000  -0.00008   2.05025
   R31        2.44831   0.00074   0.00037   0.00000   0.00037   2.44868
   R32        1.81702  -0.00019  -0.00016   0.00000  -0.00016   1.81686
   R33        2.78378  -0.00221   0.00190   0.00000   0.00190   2.78568
   R34        2.86540  -0.00296  -0.00120   0.00000  -0.00120   2.86420
   R35        2.05798   0.00047  -0.00083   0.00000  -0.00083   2.05715
   R36        1.90972  -0.00015  -0.00138   0.00000  -0.00138   1.90834
   R37        1.90445   0.00002  -0.00006   0.00000  -0.00006   1.90439
   R38        2.29881   0.00026   0.00012   0.00000   0.00012   2.29893
   R39        1.81518   0.00007  -0.00026   0.00000  -0.00026   1.81493
    A1        2.02057   0.00063   0.00021   0.00000   0.00021   2.02078
    A2        1.96578  -0.00057  -0.00591   0.00000  -0.00591   1.95988
    A3        1.89462  -0.00003   0.00287   0.00000   0.00287   1.89749
    A4        1.87958  -0.00050   0.00107   0.00000   0.00107   1.88065
    A5        1.82972   0.00012  -0.00130   0.00000  -0.00130   1.82842
    A6        1.86266   0.00040   0.00374   0.00000   0.00374   1.86640
    A7        1.97107   0.00012   0.00192   0.00000   0.00192   1.97299
    A8        1.97009  -0.00021  -0.00233   0.00000  -0.00232   1.96776
    A9        1.81200   0.00007   0.00026   0.00000   0.00026   1.81226
   A10        1.94803   0.00015   0.00101   0.00000   0.00101   1.94904
   A11        1.86605  -0.00007   0.00049   0.00000   0.00049   1.86654
   A12        1.88632  -0.00007  -0.00144   0.00000  -0.00144   1.88487
   A13        1.94153  -0.00004  -0.00078   0.00000  -0.00078   1.94075
   A14        1.90815  -0.00008   0.00019   0.00000   0.00019   1.90834
   A15        1.95285   0.00005  -0.00007   0.00000  -0.00007   1.95277
   A16        1.88223   0.00003   0.00004   0.00000   0.00004   1.88227
   A17        1.89079   0.00004   0.00055   0.00000   0.00055   1.89134
   A18        1.88614   0.00001   0.00011   0.00000   0.00011   1.88625
   A19        1.96788  -0.00008  -0.00079   0.00000  -0.00079   1.96709
   A20        1.94270   0.00002   0.00002   0.00000   0.00002   1.94272
   A21        1.91547  -0.00002   0.00043   0.00000   0.00043   1.91590
   A22        1.88673   0.00005  -0.00040   0.00000  -0.00040   1.88634
   A23        1.86917   0.00002   0.00005   0.00000   0.00005   1.86921
   A24        1.87830   0.00002   0.00076   0.00000   0.00076   1.87905
   A25        2.14555  -0.00070   0.00235   0.00000   0.00235   2.14790
   A26        1.99491   0.00031  -0.00254   0.00000  -0.00254   1.99237
   A27        2.14204   0.00039   0.00016   0.00000   0.00016   2.14221
   A28        1.90413  -0.00053   0.00051   0.00000   0.00035   1.90448
   A29        1.92621  -0.00121  -0.00574   0.00000  -0.00586   1.92036
   A30        1.96651   0.00139   0.02350   0.00000   0.02338   1.98989
   A31        1.85360   0.00070   0.00005   0.00000   0.00027   1.85386
   A32        1.93327  -0.00066  -0.00203   0.00000  -0.00188   1.93139
   A33        1.87674   0.00027  -0.01818   0.00000  -0.01806   1.85868
   A34        1.66906   0.00054   0.00234   0.00000   0.00228   1.67134
   A35        1.68688  -0.00002  -0.01562   0.00000  -0.01568   1.67119
   A36        1.89176   0.00001  -0.00095   0.00000  -0.00095   1.89081
   A37        1.96975   0.00029   0.00621   0.00000   0.00621   1.97596
   A38        1.87176  -0.00017  -0.00169   0.00000  -0.00169   1.87007
   A39        1.94102   0.00012  -0.00232   0.00000  -0.00232   1.93871
   A40        1.87874  -0.00023   0.00061   0.00000   0.00062   1.87935
   A41        1.90740  -0.00006  -0.00206   0.00000  -0.00206   1.90534
   A42        1.88973  -0.00029   0.00144   0.00000   0.00144   1.89118
   A43        1.90548   0.00003  -0.00226   0.00000  -0.00226   1.90322
   A44        1.89318  -0.00035  -0.00696   0.00000  -0.00696   1.88622
   A45        1.90810   0.00012  -0.00607   0.00000  -0.00606   1.90204
   A46        1.93302   0.00165  -0.00141   0.00000  -0.00141   1.93161
   A47        1.93356  -0.00116   0.01494   0.00000   0.01494   1.94849
   A48        1.92299   0.00021   0.00234   0.00000   0.00234   1.92533
   A49        1.96662  -0.00039   0.00355   0.00000   0.00355   1.97017
   A50        1.91385   0.00011  -0.00552   0.00000  -0.00552   1.90832
   A51        1.89270  -0.00001  -0.00042   0.00000  -0.00041   1.89228
   A52        1.87983   0.00005  -0.00040   0.00000  -0.00040   1.87943
   A53        1.88546   0.00004   0.00029   0.00000   0.00029   1.88575
   A54        1.93127  -0.00043  -0.00304   0.00000  -0.00304   1.92823
   A55        2.02013   0.00440  -0.01550   0.00000  -0.01549   2.00464
   A56        2.04000   0.00113  -0.01305   0.00000  -0.01305   2.02695
   A57        1.88201  -0.00036   0.00616   0.00000   0.00613   1.88814
   A58        1.83391  -0.00556   0.00892   0.00000   0.00899   1.84291
   A59        1.85457  -0.00024   0.00972   0.00000   0.00973   1.86430
   A60        1.81468   0.00018   0.00771   0.00000   0.00772   1.82241
   A61        1.94249  -0.00844   0.03150   0.00000   0.03155   1.97404
   A62        1.88911   0.00070  -0.03409   0.00000  -0.03411   1.85500
   A63        1.92770   0.00364  -0.00082   0.00000  -0.00074   1.92697
   A64        1.93034   0.00378   0.00136   0.00000   0.00109   1.93144
   A65        1.92028   0.00237   0.00172   0.00000   0.00201   1.92229
   A66        1.85163  -0.00166  -0.00262   0.00000  -0.00262   1.84901
   A67        2.03780   0.00048  -0.00208   0.00000  -0.00208   2.03572
   A68        2.13621   0.00350  -0.00665   0.00000  -0.00665   2.12955
   A69        2.10868  -0.00398   0.00867   0.00000   0.00867   2.11735
   A70        1.91959   0.00023   0.00015   0.00000   0.00015   1.91974
   A71        3.35593   0.00052  -0.01328   0.00000  -0.01340   3.34253
   A72        3.23885  -0.00460  -0.08621   0.00000  -0.08627   3.15259
    D1       -1.35498  -0.00045  -0.00687   0.00000  -0.00687  -1.36185
    D2        0.87523  -0.00032  -0.00583   0.00000  -0.00583   0.86940
    D3        2.91351  -0.00047  -0.00852   0.00000  -0.00852   2.90499
    D4        2.75468   0.00021  -0.00340   0.00000  -0.00340   2.75128
    D5       -1.29829   0.00034  -0.00236   0.00000  -0.00236  -1.30065
    D6        0.73999   0.00020  -0.00505   0.00000  -0.00505   0.73494
    D7        0.69600   0.00008  -0.00633   0.00000  -0.00633   0.68966
    D8        2.92621   0.00021  -0.00529   0.00000  -0.00529   2.92092
    D9       -1.31869   0.00006  -0.00798   0.00000  -0.00798  -1.32667
   D10       -2.36965   0.00038  -0.00267   0.00000  -0.00267  -2.37232
   D11        0.81061   0.00031  -0.00181   0.00000  -0.00182   0.80880
   D12       -0.15221  -0.00033  -0.00956   0.00000  -0.00956  -0.16178
   D13        3.02805  -0.00040  -0.00871   0.00000  -0.00871   3.01935
   D14        1.82675  -0.00003  -0.00547   0.00000  -0.00547   1.82128
   D15       -1.27617  -0.00010  -0.00461   0.00000  -0.00461  -1.28078
   D16       -1.34871   0.00018  -0.01880   0.00000  -0.01888  -1.36759
   D17        0.68160   0.00002  -0.02170   0.00000  -0.02168   0.65992
   D18        2.77974   0.00045  -0.03329   0.00000  -0.03323   2.74651
   D19        2.68547   0.00017  -0.01554   0.00000  -0.01562   2.66985
   D20       -1.56741   0.00001  -0.01844   0.00000  -0.01842  -1.58583
   D21        0.53073   0.00044  -0.03003   0.00000  -0.02997   0.50076
   D22        0.72870   0.00007  -0.01629   0.00000  -0.01637   0.71233
   D23        2.75901  -0.00009  -0.01919   0.00000  -0.01917   2.73984
   D24       -1.42603   0.00034  -0.03078   0.00000  -0.03072  -1.45675
   D25       -0.90363  -0.00008  -0.00434   0.00000  -0.00434  -0.90797
   D26       -2.98050  -0.00004  -0.00402   0.00000  -0.00402  -2.98452
   D27        1.21390  -0.00003  -0.00424   0.00000  -0.00424   1.20965
   D28        3.13784  -0.00002  -0.00363   0.00000  -0.00363   3.13422
   D29        1.06098   0.00002  -0.00331   0.00000  -0.00331   1.05767
   D30       -1.02782   0.00003  -0.00353   0.00000  -0.00353  -1.03135
   D31        1.07846   0.00002  -0.00274   0.00000  -0.00274   1.07572
   D32       -0.99841   0.00006  -0.00242   0.00000  -0.00242  -1.00083
   D33       -3.08720   0.00007  -0.00264   0.00000  -0.00264  -3.08984
   D34        0.92662  -0.00005  -0.00962   0.00000  -0.00962   0.91700
   D35       -1.19715  -0.00006  -0.00855   0.00000  -0.00855  -1.20570
   D36        3.00862  -0.00009  -0.00978   0.00000  -0.00978   2.99884
   D37       -3.11433   0.00007  -0.00808   0.00000  -0.00808  -3.12241
   D38        1.04508   0.00005  -0.00701   0.00000  -0.00701   1.03808
   D39       -1.03233   0.00002  -0.00824   0.00000  -0.00824  -1.04057
   D40       -1.06714   0.00003  -0.00780   0.00000  -0.00780  -1.07494
   D41        3.09228   0.00001  -0.00673   0.00000  -0.00673   3.08555
   D42        1.01486  -0.00001  -0.00796   0.00000  -0.00796   1.00691
   D43        3.09462   0.00010   0.00288   0.00000   0.00288   3.09751
   D44       -0.00839   0.00005   0.00368   0.00000   0.00368  -0.00470
   D45        1.35762   0.00034  -0.00485   0.00000  -0.00515   1.35247
   D46       -0.78084   0.00052  -0.02127   0.00000  -0.02127  -0.80211
   D47       -2.79919  -0.00012  -0.01010   0.00000  -0.01044  -2.80963
   D48       -1.72569  -0.00032  -0.05616   0.00000  -0.05579  -1.78148
   D49        2.44238   0.00159  -0.04059   0.00000  -0.04054   2.40184
   D50        0.35227   0.00036  -0.00994   0.00000  -0.00993   0.34234
   D51        2.35444  -0.00112  -0.08189   0.00000  -0.08180   2.27263
   D52        0.23932   0.00079  -0.06631   0.00000  -0.06655   0.17277
   D53       -1.85079  -0.00044  -0.03566   0.00000  -0.03595  -1.88674
   D54        0.33285  -0.00045  -0.04825   0.00000  -0.04780   0.28505
   D55       -1.78227   0.00146  -0.03267   0.00000  -0.03255  -1.81481
   D56        2.41081   0.00023  -0.00202   0.00000  -0.00194   2.40887
   D57        3.13885   0.00022  -0.03810   0.00000  -0.03842   3.10044
   D58        1.01409   0.00037  -0.03612   0.00000  -0.03635   0.97775
   D59       -1.00598  -0.00003  -0.01380   0.00000  -0.01387  -1.01985
   D60       -0.92394  -0.00007  -0.01595   0.00000  -0.01595  -0.93989
   D61       -2.99811   0.00000  -0.01063   0.00000  -0.01063  -3.00873
   D62        1.14973   0.00029  -0.02436   0.00000  -0.02436   1.12537
   D63       -3.05437  -0.00038  -0.01747   0.00000  -0.01747  -3.07184
   D64        1.15465  -0.00031  -0.01215   0.00000  -0.01215   1.14250
   D65       -0.98070  -0.00002  -0.02588   0.00000  -0.02588  -1.00659
   D66        1.15706  -0.00013  -0.01552   0.00000  -0.01552   1.14153
   D67       -0.91711  -0.00007  -0.01020   0.00000  -0.01020  -0.92731
   D68       -3.05246   0.00022  -0.02393   0.00000  -0.02393  -3.07640
   D69       -3.06881  -0.00043  -0.04236   0.00000  -0.04236  -3.11117
   D70        1.09803  -0.00030  -0.04595   0.00000  -0.04595   1.05208
   D71       -1.00266  -0.00017  -0.04481   0.00000  -0.04481  -1.04747
   D72       -1.00445  -0.00069  -0.04543   0.00000  -0.04544  -1.04989
   D73       -3.12079  -0.00056  -0.04903   0.00000  -0.04903   3.11337
   D74        1.06170  -0.00044  -0.04789   0.00000  -0.04789   1.01381
   D75        1.13058   0.00070  -0.04151   0.00000  -0.04151   1.08908
   D76       -0.98576   0.00083  -0.04510   0.00000  -0.04510  -1.03086
   D77       -3.08645   0.00095  -0.04396   0.00000  -0.04396  -3.13041
   D78        1.44270  -0.00171  -0.07647   0.00000  -0.07650   1.36620
   D79       -0.73243   0.00117  -0.06326   0.00000  -0.06324  -0.79567
   D80       -2.76716   0.00050  -0.06949   0.00000  -0.06950  -2.83665
   D81       -0.62887  -0.00210  -0.07317   0.00000  -0.07319  -0.70206
   D82       -2.80401   0.00077  -0.05996   0.00000  -0.05993  -2.86394
   D83        1.44445   0.00010  -0.06618   0.00000  -0.06619   1.37827
   D84       -2.74931  -0.00259  -0.07468   0.00000  -0.07470  -2.82401
   D85        1.35874   0.00029  -0.06147   0.00000  -0.06144   1.29730
   D86       -0.67598  -0.00038  -0.06770   0.00000  -0.06770  -0.74368
   D87       -3.08888  -0.00005  -0.00590   0.00000  -0.00590  -3.09478
   D88        0.01897  -0.00011  -0.00786   0.00000  -0.00786   0.01112
   D89       -2.91482   0.00287   0.20455   0.00000   0.20462  -2.71020
   D90       -0.81421   0.00069   0.18317   0.00000   0.18312  -0.63110
   D91        1.22573   0.00235   0.18182   0.00000   0.18179   1.40752
   D92       -0.63671   0.00297   0.18302   0.00000   0.18311  -0.45360
   D93        1.46390   0.00079   0.16163   0.00000   0.16160   1.62550
   D94       -2.77934   0.00245   0.16029   0.00000   0.16027  -2.61907
   D95        1.28000   0.00082   0.19935   0.00000   0.19941   1.47942
   D96       -2.90257  -0.00137   0.17797   0.00000   0.17791  -2.72467
   D97       -0.86263   0.00030   0.17662   0.00000   0.17658  -0.68605
   D98       -0.42789   0.00042  -0.18432   0.00000  -0.18431  -0.61220
   D99        2.74687   0.00031  -0.18206   0.00000  -0.18205   2.56482
   D100      -2.69438  -0.00154  -0.16122   0.00000  -0.16124  -2.85562
   D101       0.48039  -0.00164  -0.15897   0.00000  -0.15898   0.32141
   D102       1.64348   0.00073  -0.17852   0.00000  -0.17851   1.46497
   D103      -1.46494   0.00063  -0.17626   0.00000  -0.17626  -1.64119
         Item               Value     Threshold  Converged?
 Maximum Force            0.008439     0.000450     NO 
 RMS     Force            0.001204     0.000300     NO 
 Maximum Displacement     0.869000     0.001800     NO 
 RMS     Displacement     0.250184     0.001200     NO 
 Predicted change in Energy=-1.523991D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Jul 25 02:24:15 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.899932   -0.246291    0.464058
      2          6           0       -4.034866   -0.979308   -0.281415
      3          6           0       -5.369260   -0.245678   -0.206590
      4          1           0       -5.628359   -0.005572    0.820509
      5          1           0       -6.152174   -0.881859   -0.607129
      6          1           0       -5.357296    0.673588   -0.779380
      7          6           0       -3.665143   -1.331220   -1.719457
      8          1           0       -2.724992   -1.872017   -1.790597
      9          1           0       -3.589305   -0.440693   -2.336746
     10          1           0       -4.431700   -1.966167   -2.150540
     11          6           0       -2.292707    0.937148   -0.260400
     12          8           0       -1.103046    1.134596   -0.317857
     13          7           0       -1.801581   -1.153897    0.841753
     14          1           0       -2.072355   -1.677506    1.659917
     15          1           0       -1.647103   -1.833562    0.110022
     16         29           0       -0.031466   -0.222870    1.143801
     17          1           0        4.425622   -0.621809    0.482988
     18          1           0        4.197039    1.444768    1.825325
     19          1           0        4.167113    2.414691    0.356145
     20          6           0        4.532502    1.489166    0.795425
     21          6           0        4.099426    0.279944   -0.031598
     22          1           0        4.487762    1.256120   -1.920127
     23          6           0        4.776011    0.345642   -1.399680
     24          1           0        4.533926   -0.498740   -2.029176
     25          8           0        2.664199   -1.763699   -1.483784
     26          6           0        2.561616    0.229107   -0.158790
     27          1           0        5.615711    1.538491    0.813824
     28          7           0        1.826259    0.583736    1.068610
     29          6           0        1.973030   -1.089361   -0.619720
     30          8           0        0.887987   -1.470529   -0.223020
     31          1           0        2.192158   -2.559616   -1.744669
     32          1           0        5.852611    0.368452   -1.267341
     33         17           0       -0.550960    0.590876    3.217338
     34          1           0       -4.152295   -1.908239    0.272327
     35          1           0       -3.299044    0.168390    1.385749
     36          8           0       -3.170805    1.754153   -0.780049
     37          1           0       -2.724097    2.499718   -1.188688
     38          1           0        2.260268    0.942613   -0.923736
     39          1           0        2.314316    0.247340    1.886187
     40          1           0        1.778642    1.585514    1.167358
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543088   0.000000
     3  C    2.558779   1.524604   0.000000
     4  H    2.762122   2.168322   1.086146   0.000000
     5  H    3.482595   2.144429   1.085409   1.755110   0.000000
     6  H    2.903611   2.174593   1.083181   1.759084   1.755254
     7  C    2.555456   1.525943   2.524121   3.473181   2.761253
     8  H    2.785149   2.188682   3.485142   4.327936   3.758535
     9  H    2.890939   2.170948   2.782775   3.783561   3.123219
    10  H    3.484309   2.150580   2.760080   3.755403   2.553011
    11  C    1.514625   2.590051   3.296536   3.630931   4.280711
    12  O    2.397298   3.614622   4.485322   4.803574   5.444581
    13  N    1.474034   2.505903   3.827821   3.995414   4.593574
    14  H    2.040427   2.847403   4.050131   4.018102   4.734710
    15  H    2.052888   2.566006   4.059072   4.438101   4.660011
    16  Cu   2.947999   4.316324   5.506007   5.610432   6.400241
    17  H    7.335197   8.502469   9.826327  10.078503  10.636999
    18  H    7.421571   8.836219   9.924734   9.982564  10.882841
    19  H    7.552191   8.899336   9.916483  10.100721  10.875790
    20  C    7.639547   8.980688  10.102406  10.270247  11.034093
    21  C    7.036591   8.234977   9.484878   9.769208  10.333263
    22  H    7.906933   8.962014  10.116940  10.556460  10.931749
    23  C    7.921111   8.979842  10.232284  10.644412  11.025430
    24  H    7.844883   8.758414  10.072683  10.565792  10.787109
    25  O    6.087377   6.851163   8.274785   8.784492   8.903628
    26  C    5.517468   6.707375   7.945218   8.251654   8.795760
    27  H    8.707695  10.033569  11.175602  11.349594  12.097946
    28  N    4.836456   6.214375   7.354559   7.481989   8.283203
    29  C    5.062716   6.018420   7.402141   7.812168   8.127862
    30  O    4.039698   4.947645   6.376023   6.760016   7.075163
    31  H    6.013262   6.588954   8.055745   8.617642   8.587009
    32  H    8.943302  10.027498  11.288611  11.675260  12.087763
    33  Cl   3.714710   5.181154   5.969851   5.646284   6.940396
    34  H    2.089796   1.087811   2.115296   2.469699   2.413797
    35  H    1.086630   2.153621   2.644388   2.403221   3.635236
    36  O    2.371276   2.909819   3.026777   3.420232   3.983343
    37  H    3.209837   3.826864   3.936826   4.329906   4.850256
    38  H    5.474223   6.613249   7.754742   8.134610   8.613832
    39  H    5.427201   6.820212   7.978729   8.017838   8.897931
    40  H    5.073381   6.517219   7.505564   7.583899   8.493208
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786823   0.000000
     8  H    3.798907   1.086926   0.000000
     9  H    2.606302   1.086202   1.758978   0.000000
    10  H    3.115303   1.084712   1.746791   1.752533   0.000000
    11  C    3.119376   3.026205   3.227969   2.809061   4.071505
    12  O    4.303972   3.822182   3.720134   3.569164   4.904426
    13  N    4.314033   3.172397   2.880564   3.715841   4.065849
    14  H    4.718968   3.751941   3.517075   4.450187   4.491038
    15  H    4.565344   2.769806   2.185332   3.420366   3.589109
    16  Cu   5.732951   4.757131   4.311086   4.981954   5.766613
    17  H    9.948725   8.415136   7.606805   8.498397   9.337823
    18  H    9.933002   9.060104   8.484719   9.028008  10.094410
    19  H    9.748601   8.926601   8.395562   8.692922   9.970706
    20  C   10.047551   9.026660   8.405729   8.916198  10.048630
    21  C    9.494406   8.107605   7.368697   8.059132   9.072765
    22  H    9.928032   8.555960   7.862940   8.263882   9.486465
    23  C   10.157570   8.612038   7.831722   8.454284   9.523140
    24  H   10.038557   8.247041   7.391529   8.129258   9.085732
    25  O    8.413141   6.348476   5.399004   6.448581   7.130031
    26  C    7.955619   6.606272   5.918255   6.559417   7.595576
    27  H   11.121746  10.039273   9.379866   9.928523  11.046291
    28  N    7.417991   6.449485   5.909286   6.478752   7.485117
    29  C    7.541032   5.749514   4.904580   5.857347   6.643250
    30  O    6.626487   4.794760   3.958801   5.057127   5.679794
    31  H    8.269199   5.984778   4.965205   6.185927   6.662763
    32  H   11.224671   9.678891   8.880809   9.536672  10.582889
    33  Cl   6.251517   6.145286   5.989296   6.414322   7.100192
    34  H    3.037095   2.130135   2.508817   3.045967   2.439612
    35  H    3.029754   3.467732   3.818635   3.783147   4.283058
    36  O    2.438927   3.262880   3.790655   2.723196   4.160394
    37  H    3.230483   3.980373   4.412977   3.273017   4.877007
    38  H    7.623680   6.396403   5.790199   6.174757   7.399222
    39  H    8.132686   7.158663   6.588250   7.291042   8.167222
    40  H    7.452719   6.817319   6.402088   6.723028   7.886142
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207303   0.000000
    13  N    2.414211   2.658918   0.000000
    14  H    3.251553   3.571984   1.008404   0.000000
    15  H    2.868946   3.047793   1.010563   1.614734   0.000000
    16  Cu   2.903556   2.264385   2.022709   2.558822   2.504658
    17  H    6.936781   5.855978   6.260183   6.687553   6.203664
    18  H    6.835549   5.725411   6.610893   7.005801   6.916914
    19  H    6.655264   5.465116   6.971079   7.574751   7.205091
    20  C    6.928418   5.755390   6.863566   7.375588   7.049668
    21  C    6.429902   5.279971   6.135188   6.692064   6.124506
    22  H    6.987932   5.817144   7.279560   8.028575   7.162696
    23  C    7.184331   6.029602   7.108963   7.768808   6.948707
    24  H    7.196754   6.113252   6.986424   7.657796   6.675556
    25  O    5.775999   4.894041   5.071802   5.685528   4.597002
    26  C    4.906740   3.778222   4.685219   5.330718   4.694697
    27  H    8.003664   6.825359   7.890878   8.376447   8.038318
    28  N    4.342470   3.287333   4.028902   4.545552   4.338947
    29  C    4.736281   3.807801   4.048179   4.680576   3.767190
    30  O    3.989376   3.280226   2.909944   3.514529   2.582517
    31  H    5.877451   5.151831   4.961408   5.527693   4.325154
    32  H    8.227002   7.061845   8.084088   8.692518   7.936732
    33  Cl   3.904901   3.619121   3.201826   3.144163   4.090824
    34  H    3.440653   4.347998   2.533601   2.510935   2.511554
    35  H    2.076899   2.942488   2.070451   2.233219   2.892092
    36  O    1.307130   2.207510   3.600246   4.351588   3.998199
    37  H    1.868005   2.291225   4.280494   5.097894   4.650149
    38  H    4.601046   3.422838   4.900094   5.684356   4.903402
    39  H    5.129166   4.162139   4.471568   4.795739   4.814329
    40  H    4.362884   3.273120   4.519778   5.071498   4.954167
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.523435   0.000000
    18  H    4.596275   2.474845   0.000000
    19  H    5.020477   3.050122   1.760720   0.000000
    20  C    4.886945   2.136646   1.084067   1.087691   0.000000
    21  C    4.324194   1.088284   2.194198   2.170730   1.527658
    22  H    5.656720   3.050482   3.761452   2.574203   2.725901
    23  C    5.468485   2.145501   3.456001   2.781122   2.487052
    24  H    5.566569   2.517508   4.329884   3.783172   3.454004
    25  O    4.067550   2.876581   4.857372   4.806561   4.389360
    26  C    2.936852   2.147197   2.844143   2.760354   2.526394
    27  H    5.924684   2.488506   1.744863   1.753748   1.084487
    28  N    2.026674   2.924548   2.633361   3.056076   2.866738
    29  C    2.806923   2.729428   4.164885   4.247904   3.899017
    30  O    2.066458   3.705892   4.862560   5.116935   4.804114
    31  H    4.329913   3.702150   5.727084   5.749573   5.321835
    32  H    6.386363   2.465880   3.669327   3.108650   2.693268
    33  Cl   2.287272   5.806345   5.020988   5.811449   5.702120
    34  H    4.536647   8.676402   9.130489   9.375889   9.340326
    35  H    3.299801   7.817279   7.616667   7.864441   7.964046
    36  O    4.179147   8.058919   7.821050   7.454682   7.867228
    37  H    4.483665   7.978529   7.622291   7.062755   7.590530
    38  H    3.299258   3.019114   3.400085   2.727850   2.901255
    39  H    2.504981   2.679925   2.232080   3.235938   2.766269
    40  H    2.558769   3.513849   2.510253   2.655257   2.780532
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.161080   0.000000
    23  C    1.527656   1.087623   0.000000
    24  H    2.187569   1.758850   1.080672   0.000000
    25  O    2.888806   3.554586   2.985991   2.322381   0.000000
    26  C    1.543899   2.804835   2.541049   2.813914   2.395289
    27  H    2.144247   2.970942   2.650960   3.661041   4.989478
    28  N    2.543627   4.058109   3.853593   4.254350   3.567535
    29  C    2.596622   3.676441   3.244114   2.982212   1.295783
    30  O    3.662532   4.824227   4.449689   4.183234   2.197818
    31  H    3.825623   4.456504   3.903311   3.132417   0.961440
    32  H    2.146754   1.754109   1.084943   1.752526   3.841730
    33  Cl   5.681404   7.226674   7.053624   7.387100   6.162939
    34  H    8.542331   9.458890   9.358965   9.095826   7.040555
    35  H    7.533835   8.529145   8.543801   8.571009   6.894015
    36  O    7.455853   7.758960   8.094426   8.123960   6.849657
    37  H    7.268200   7.354757   7.806163   7.897852   6.877321
    38  H    2.148847   2.460246   2.629042   2.910158   2.793016
    39  H    2.620225   4.497725   4.106888   4.562168   3.939975
    40  H    2.920281   4.120727   4.136566   4.706754   4.362338
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.462363   0.000000
    28  N    1.474118   3.916174   0.000000
    29  C    1.515667   4.714847   2.381439   0.000000
    30  O    2.386194   5.699177   2.601666   1.216543   0.000000
    31  H    3.229317   5.921240   4.234274   1.864183   2.280874
    32  H    3.475478   2.399242   4.659885   4.194733   5.396290
    33  Cl   4.606219   6.686006   3.204412   4.890474   4.260988
    34  H    7.059087  10.372421   6.525880   6.243870   5.083444
    35  H    6.061074   9.037539   5.151874   5.779152   4.775502
    36  O    5.964259   8.932514   5.455095   5.879653   5.213698
    37  H    5.844239   8.630551   5.428823   5.938705   5.453671
    38  H    1.088597   3.825335   2.070410   2.074572   2.863112
    39  H    2.059957   3.703544   1.009850   2.860562   3.071522
    40  H    2.052207   3.853607   1.007759   3.222792   3.473588
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.711724   0.000000
    33  Cl   6.486278   7.820968   0.000000
    34  H    6.689144  10.375551   5.280936   0.000000
    35  H    6.884390   9.530566   3.329441   2.506020   0.000000
    36  O    6.949854   9.142192   4.918934   3.934963   2.687335
    37  H    7.076407   8.837896   5.270605   4.858437   3.520423
    38  H    3.597802   3.654129   5.017491   7.118910   6.069521
    39  H    4.590974   4.741196   3.178016   7.004865   5.636176
    40  H    5.082617   4.899614   3.258646   6.941427   5.276251
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960417   0.000000
    38  H    5.493250   5.228639   0.000000
    39  H    6.282186   6.317727   2.895167   0.000000
    40  H    5.321453   5.163466   2.240079   1.610706   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.64D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.804748    0.128040    0.110721
      2          6           0       -3.976096   -0.820003    0.442804
      3          6           0       -5.270024   -0.442193   -0.269536
      4          1           0       -5.517002    0.602956   -0.107120
      5          1           0       -6.085037   -1.041575    0.123667
      6          1           0       -5.209118   -0.616617   -1.336845
      7          6           0       -3.624184   -2.289519    0.230245
      8          1           0       -2.713787   -2.581917    0.747051
      9          1           0       -3.500968   -2.517319   -0.824630
     10          1           0       -4.422772   -2.916923    0.611326
     11          6           0       -2.135350   -0.096136   -1.229331
     12          8           0       -0.936884   -0.096298   -1.375144
     13          7           0       -1.756100    0.105279    1.146383
     14          1           0       -2.054813    0.663600    1.931192
     15          1           0       -1.637029   -0.834718    1.497759
     16         29           0        0.060370    0.708130    0.491891
     17          1           0        4.490805   -0.142323    0.822709
     18          1           0        4.370311    1.896897   -0.574403
     19          1           0        4.392838    0.915838   -2.036302
     20          6           0        4.708546    0.957306   -0.996263
     21          6           0        4.213049   -0.263192   -0.222568
     22          1           0        4.653951   -1.636890   -1.831551
     23          6           0        4.893348   -1.513234   -0.777833
     24          1           0        4.607636   -2.414640   -0.254682
     25          8           0        2.673350   -2.362411    1.029554
     26          6           0        2.674808   -0.370081   -0.300117
     27          1           0        5.792832    0.972126   -0.981561
     28          7           0        1.958098    0.913296   -0.189243
     29          6           0        2.017938   -1.291896    0.707864
     30          8           0        0.913964   -1.051602    1.158951
     31          1           0        2.160235   -2.900582    1.639024
     32          1           0        5.969538   -1.403386   -0.695063
     33         17           0       -0.417312    2.944826    0.516852
     34          1           0       -4.142814   -0.664815    1.506503
     35          1           0       -3.182248    1.145955    0.064781
     36          8           0       -2.968704   -0.243551   -2.225513
     37          1           0       -2.482957   -0.341966   -3.048171
     38          1           0        2.412159   -0.794950   -1.267353
     39          1           0        2.427030    1.528395    0.460028
     40          1           0        1.963272    1.391367   -1.076372
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5488539      0.1829869      0.1614950
 Leave Link  202 at Sun Jul 25 02:24:15 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2148.4554278980 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2751
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.22D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     189
 GePol: Fraction of low-weight points (<1% of avg)   =       6.87%
 GePol: Cavity surface area                          =    371.449 Ang**2
 GePol: Cavity volume                                =    401.067 Ang**3
 Leave Link  301 at Sun Jul 25 02:24:15 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.95D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   593   593   593   593   593 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sun Jul 25 02:24:19 2021, MaxMem=  4294967296 cpu:        56.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Jul 25 02:24:19 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999960    0.008747    0.000691   -0.001731 Ang=   1.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998728   -0.050024    0.000635    0.006318 Ang=  -5.78 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.46D-01
 Max alpha theta= 14.826 degrees.
 Max  beta theta= 14.827 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Leave Link  401 at Sun Jul 25 02:24:21 2021, MaxMem=  4294967296 cpu:        38.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22704003.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.66D-15 for   2751.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.17D-15 for   1633     77.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.77D-15 for   2751.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.10D-10 for   1895   1886.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.77D-15 for    797.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.80D-15 for   1872    607.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for   2616.
 Iteration    2 A^-1*A deviation from orthogonality  is 8.00D-16 for   2709    425.
 E= -2905.10435554123    
 DIIS: error= 1.24D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10435554123     IErMin= 1 ErrMin= 1.24D-03
 ErrMax= 1.24D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-03 BMatP= 3.49D-03
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.423 Goal=   None    Shift=    0.000
 Gap=   321.484 Goal=   None    Shift=    0.000
 GapD=  102.423 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.27D-03 MaxDP=3.18D-01              OVMax= 1.15D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.20D-04    CP:  1.03D+00
 E= -2905.10560756463     Delta-E=       -0.001252023400 Rises=F Damp=F
 DIIS: error= 1.44D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10560756463     IErMin= 2 ErrMin= 1.44D-04
 ErrMax= 1.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-04 BMatP= 3.49D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03
 Coeff-Com:  0.200D-01 0.980D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.200D-01 0.980D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.54D-05 MaxDP=9.28D-03 DE=-1.25D-03 OVMax= 2.85D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.16D-05    CP:  1.03D+00  1.04D+00
 E= -2905.10561283168     Delta-E=       -0.000005267049 Rises=F Damp=F
 DIIS: error= 2.07D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10561283168     IErMin= 2 ErrMin= 1.44D-04
 ErrMax= 2.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 1.55D-04
 IDIUse=3 WtCom= 4.10D-01 WtEn= 5.90D-01
 Coeff-Com: -0.305D-01 0.556D+00 0.475D+00
 Coeff-En:   0.000D+00 0.457D+00 0.543D+00
 Coeff:     -0.125D-01 0.498D+00 0.515D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.46D-05 MaxDP=4.79D-03 DE=-5.27D-06 OVMax= 1.80D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.54D-05    CP:  1.03D+00  1.05D+00  6.22D-01
 E= -2905.10564684845     Delta-E=       -0.000034016771 Rises=F Damp=F
 DIIS: error= 4.42D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10564684845     IErMin= 4 ErrMin= 4.42D-05
 ErrMax= 4.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 1.55D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-01 0.138D+00 0.241D+00 0.633D+00
 Coeff:     -0.120D-01 0.138D+00 0.241D+00 0.633D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.41D-06 MaxDP=1.58D-03 DE=-3.40D-05 OVMax= 3.87D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.76D-06    CP:  1.03D+00  1.05D+00  6.97D-01  1.04D+00
 E= -2905.10564863693     Delta-E=       -0.000001788484 Rises=F Damp=F
 DIIS: error= 1.80D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10564863693     IErMin= 5 ErrMin= 1.80D-05
 ErrMax= 1.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-07 BMatP= 1.17D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-02-0.172D-01 0.461D-01 0.312D+00 0.660D+00
 Coeff:     -0.113D-02-0.172D-01 0.461D-01 0.312D+00 0.660D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.26D-06 MaxDP=6.78D-04 DE=-1.79D-06 OVMax= 1.99D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.86D-06    CP:  1.03D+00  1.05D+00  7.15D-01  1.08D+00  8.74D-01
 E= -2905.10564882518     Delta-E=       -0.000000188249 Rises=F Damp=F
 DIIS: error= 1.70D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10564882518     IErMin= 6 ErrMin= 1.70D-05
 ErrMax= 1.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-07 BMatP= 9.80D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.715D-03-0.263D-01-0.158D-02 0.109D+00 0.387D+00 0.531D+00
 Coeff:      0.715D-03-0.263D-01-0.158D-02 0.109D+00 0.387D+00 0.531D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.07D-06 MaxDP=2.26D-04 DE=-1.88D-07 OVMax= 1.46D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.87D-07    CP:  1.03D+00  1.05D+00  7.20D-01  1.10D+00  8.80D-01
                    CP:  1.06D+00
 E= -2905.10564890777     Delta-E=       -0.000000082592 Rises=F Damp=F
 DIIS: error= 1.55D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10564890777     IErMin= 7 ErrMin= 1.55D-05
 ErrMax= 1.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-08 BMatP= 2.51D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.277D-03-0.745D-03-0.845D-02-0.381D-01-0.598D-01 0.806D-01
 Coeff-Com:  0.103D+01
 Coeff:      0.277D-03-0.745D-03-0.845D-02-0.381D-01-0.598D-01 0.806D-01
 Coeff:      0.103D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.74D-07 MaxDP=1.41D-04 DE=-8.26D-08 OVMax= 2.49D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.14D-07    CP:  1.03D+00  1.05D+00  7.21D-01  1.11D+00  9.15D-01
                    CP:  1.26D+00  1.34D+00
 E= -2905.10564900596     Delta-E=       -0.000000098183 Rises=F Damp=F
 DIIS: error= 1.36D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10564900596     IErMin= 8 ErrMin= 1.36D-05
 ErrMax= 1.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-08 BMatP= 6.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.457D-03 0.211D-01-0.163D-02-0.101D+00-0.324D+00-0.402D+00
 Coeff-Com:  0.307D+00 0.150D+01
 Coeff:     -0.457D-03 0.211D-01-0.163D-02-0.101D+00-0.324D+00-0.402D+00
 Coeff:      0.307D+00 0.150D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.32D-06 MaxDP=2.20D-04 DE=-9.82D-08 OVMax= 4.84D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.80D-07    CP:  1.03D+00  1.05D+00  7.22D-01  1.11D+00  8.99D-01
                    CP:  1.66D+00  2.07D+00  2.47D+00
 E= -2905.10564915815     Delta-E=       -0.000000152197 Rises=F Damp=F
 DIIS: error= 9.72D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10564915815     IErMin= 9 ErrMin= 9.72D-06
 ErrMax= 9.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-08 BMatP= 4.55D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.640D-03 0.109D-01 0.115D-01 0.576D-02-0.467D-01-0.274D+00
 Coeff-Com: -0.112D+01 0.498D+00 0.192D+01
 Coeff:     -0.640D-03 0.109D-01 0.115D-01 0.576D-02-0.467D-01-0.274D+00
 Coeff:     -0.112D+01 0.498D+00 0.192D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.40D-06 MaxDP=5.07D-04 DE=-1.52D-07 OVMax= 8.77D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.27D-06    CP:  1.03D+00  1.05D+00  7.21D-01  1.10D+00  8.64D-01
                    CP:  2.18D+00  3.00D+00  3.00D+00  2.76D+00
 E= -2905.10564930797     Delta-E=       -0.000000149819 Rises=F Damp=F
 DIIS: error= 2.68D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10564930797     IErMin=10 ErrMin= 2.68D-06
 ErrMax= 2.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-09 BMatP= 2.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-04-0.421D-02 0.285D-02 0.300D-01 0.868D-01 0.719D-01
 Coeff-Com: -0.332D+00-0.348D+00 0.398D+00 0.109D+01
 Coeff:      0.126D-04-0.421D-02 0.285D-02 0.300D-01 0.868D-01 0.719D-01
 Coeff:     -0.332D+00-0.348D+00 0.398D+00 0.109D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.52D-07 MaxDP=1.62D-04 DE=-1.50D-07 OVMax= 3.07D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.06D-07    CP:  1.03D+00  1.05D+00  7.22D-01  1.11D+00  8.58D-01
                    CP:  2.33D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
 E= -2905.10564932268     Delta-E=       -0.000000014709 Rises=F Damp=F
 DIIS: error= 1.09D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10564932268     IErMin=11 ErrMin= 1.09D-06
 ErrMax= 1.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-10 BMatP= 3.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.862D-04-0.298D-02-0.405D-03 0.101D-01 0.351D-01 0.629D-01
 Coeff-Com:  0.536D-02-0.170D+00-0.982D-01 0.407D+00 0.752D+00
 Coeff:      0.862D-04-0.298D-02-0.405D-03 0.101D-01 0.351D-01 0.629D-01
 Coeff:      0.536D-02-0.170D+00-0.982D-01 0.407D+00 0.752D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.99D-07 MaxDP=4.19D-05 DE=-1.47D-08 OVMax= 3.83D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.35D-07    CP:  1.03D+00  1.05D+00  7.22D-01  1.10D+00  8.50D-01
                    CP:  2.35D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.04D+00
 E= -2905.10564932340     Delta-E=       -0.000000000715 Rises=F Damp=F
 DIIS: error= 8.81D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10564932340     IErMin=12 ErrMin= 8.81D-07
 ErrMax= 8.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 7.49D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-05 0.750D-03-0.446D-03-0.548D-02-0.158D-01-0.129D-01
 Coeff-Com:  0.589D-01 0.696D-01-0.795D-01-0.202D+00 0.238D-01 0.116D+01
 Coeff:     -0.107D-05 0.750D-03-0.446D-03-0.548D-02-0.158D-01-0.129D-01
 Coeff:      0.589D-01 0.696D-01-0.795D-01-0.202D+00 0.238D-01 0.116D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=2.14D-05 DE=-7.15D-10 OVMax= 1.33D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.31D-08    CP:  1.03D+00  1.05D+00  7.22D-01  1.10D+00  8.49D-01
                    CP:  2.37D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.16D+00  1.16D+00
 E= -2905.10564932395     Delta-E=       -0.000000000558 Rises=F Damp=F
 DIIS: error= 7.89D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10564932395     IErMin=13 ErrMin= 7.89D-07
 ErrMax= 7.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 2.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.236D-04 0.108D-02-0.233D-04-0.454D-02-0.146D-01-0.214D-01
 Coeff-Com:  0.222D-01 0.678D-01-0.265D-02-0.185D+00-0.194D+00 0.424D+00
 Coeff-Com:  0.906D+00
 Coeff:     -0.236D-04 0.108D-02-0.233D-04-0.454D-02-0.146D-01-0.214D-01
 Coeff:      0.222D-01 0.678D-01-0.265D-02-0.185D+00-0.194D+00 0.424D+00
 Coeff:      0.906D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.33D-08 MaxDP=5.88D-06 DE=-5.58D-10 OVMax= 1.11D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.35D-08    CP:  1.03D+00  1.05D+00  7.22D-01  1.10D+00  8.49D-01
                    CP:  2.37D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.20D+00  1.31D+00  1.48D+00
 E= -2905.10564932423     Delta-E=       -0.000000000277 Rises=F Damp=F
 DIIS: error= 6.58D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10564932423     IErMin=14 ErrMin= 6.58D-07
 ErrMax= 6.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 1.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-04-0.191D-03 0.365D-03 0.301D-02 0.774D-02 0.247D-02
 Coeff-Com: -0.474D-01-0.390D-01 0.809D-01 0.114D+00-0.105D+00-0.924D+00
 Coeff-Com:  0.397D+00 0.151D+01
 Coeff:     -0.119D-04-0.191D-03 0.365D-03 0.301D-02 0.774D-02 0.247D-02
 Coeff:     -0.474D-01-0.390D-01 0.809D-01 0.114D+00-0.105D+00-0.924D+00
 Coeff:      0.397D+00 0.151D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.68D-08 MaxDP=1.07D-05 DE=-2.77D-10 OVMax= 2.15D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.11D-08    CP:  1.03D+00  1.05D+00  7.22D-01  1.10D+00  8.46D-01
                    CP:  2.39D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.26D+00  1.50D+00  2.14D+00  2.49D+00
 E= -2905.10564932466     Delta-E=       -0.000000000427 Rises=F Damp=F
 DIIS: error= 4.79D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10564932466     IErMin=15 ErrMin= 4.79D-07
 ErrMax= 4.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-11 BMatP= 1.15D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.246D-04-0.122D-02 0.235D-04 0.545D-02 0.168D-01 0.260D-01
 Coeff-Com: -0.283D-01-0.800D-01 0.629D-02 0.221D+00 0.218D+00-0.605D+00
 Coeff-Com: -0.974D+00 0.146D+00 0.205D+01
 Coeff:      0.246D-04-0.122D-02 0.235D-04 0.545D-02 0.168D-01 0.260D-01
 Coeff:     -0.283D-01-0.800D-01 0.629D-02 0.221D+00 0.218D+00-0.605D+00
 Coeff:     -0.974D+00 0.146D+00 0.205D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.22D-07 MaxDP=1.16D-05 DE=-4.27D-10 OVMax= 3.57D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.92D-08    CP:  1.03D+00  1.05D+00  7.22D-01  1.10D+00  8.42D-01
                    CP:  2.41D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.30D+00  1.74D+00  2.94D+00  3.00D+00  2.55D+00
 E= -2905.10564932487     Delta-E=       -0.000000000213 Rises=F Damp=F
 DIIS: error= 1.48D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10564932487     IErMin=16 ErrMin= 1.48D-07
 ErrMax= 1.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 5.74D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.846D-05-0.190D-03-0.917D-04 0.116D-03 0.150D-02 0.358D-02
 Coeff-Com:  0.898D-02-0.420D-02-0.236D-01 0.103D-01 0.778D-01 0.159D+00
 Coeff-Com: -0.304D+00-0.438D+00 0.406D+00 0.110D+01
 Coeff:      0.846D-05-0.190D-03-0.917D-04 0.116D-03 0.150D-02 0.358D-02
 Coeff:      0.898D-02-0.420D-02-0.236D-01 0.103D-01 0.778D-01 0.159D+00
 Coeff:     -0.304D+00-0.438D+00 0.406D+00 0.110D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.46D-08 MaxDP=7.11D-06 DE=-2.13D-10 OVMax= 1.23D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.86D-08    CP:  1.03D+00  1.05D+00  7.22D-01  1.10D+00  8.41D-01
                    CP:  2.41D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.32D+00  1.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.42D+00
 E= -2905.10564932498     Delta-E=       -0.000000000108 Rises=F Damp=F
 DIIS: error= 4.24D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10564932498     IErMin=17 ErrMin= 4.24D-08
 ErrMax= 4.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-12 BMatP= 1.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.233D-05 0.210D-03-0.354D-04-0.123D-02-0.326D-02-0.456D-02
 Coeff-Com:  0.999D-02 0.169D-01-0.105D-01-0.478D-01-0.216D-01 0.201D+00
 Coeff-Com:  0.111D+00-0.194D+00-0.331D+00 0.411D+00 0.863D+00
 Coeff:     -0.233D-05 0.210D-03-0.354D-04-0.123D-02-0.326D-02-0.456D-02
 Coeff:      0.999D-02 0.169D-01-0.105D-01-0.478D-01-0.216D-01 0.201D+00
 Coeff:      0.111D+00-0.194D+00-0.331D+00 0.411D+00 0.863D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.35D-08 MaxDP=2.08D-06 DE=-1.08D-10 OVMax= 3.30D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.66D-09    CP:  1.03D+00  1.05D+00  7.22D-01  1.10D+00  8.41D-01
                    CP:  2.41D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.33D+00  1.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.54D+00  1.35D+00
 E= -2905.10564932501     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 2.20D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10564932501     IErMin=18 ErrMin= 2.20D-08
 ErrMax= 2.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-13 BMatP= 2.54D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-05 0.567D-04 0.120D-04-0.178D-03-0.699D-03-0.988D-03
 Coeff-Com: -0.356D-03 0.283D-02 0.255D-02-0.783D-02-0.147D-01 0.247D-02
 Coeff-Com:  0.552D-01 0.476D-01-0.106D+00-0.118D+00 0.115D+00 0.102D+01
 Coeff:     -0.161D-05 0.567D-04 0.120D-04-0.178D-03-0.699D-03-0.988D-03
 Coeff:     -0.356D-03 0.283D-02 0.255D-02-0.783D-02-0.147D-01 0.247D-02
 Coeff:      0.552D-01 0.476D-01-0.106D+00-0.118D+00 0.115D+00 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.49D-09 MaxDP=1.42D-06 DE=-3.55D-11 OVMax= 5.38D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.37D-09    CP:  1.03D+00  1.05D+00  7.22D-01  1.10D+00  8.41D-01
                    CP:  2.41D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.32D+00  1.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.58D+00  1.48D+00  1.31D+00
 E= -2905.10564932511     Delta-E=       -0.000000000091 Rises=F Damp=F
 DIIS: error= 1.70D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10564932511     IErMin=19 ErrMin= 1.70D-08
 ErrMax= 1.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-13 BMatP= 4.13D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.257D-06-0.415D-04 0.127D-04 0.270D-03 0.697D-03 0.899D-03
 Coeff-Com: -0.251D-02-0.378D-02 0.324D-02 0.104D-01 0.225D-02-0.510D-01
 Coeff-Com: -0.164D-01 0.617D-01 0.620D-01-0.138D+00-0.199D+00 0.237D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.257D-06-0.415D-04 0.127D-04 0.270D-03 0.697D-03 0.899D-03
 Coeff:     -0.251D-02-0.378D-02 0.324D-02 0.104D-01 0.225D-02-0.510D-01
 Coeff:     -0.164D-01 0.617D-01 0.620D-01-0.138D+00-0.199D+00 0.237D+00
 Coeff:      0.103D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.48D-09 MaxDP=1.05D-06 DE=-9.09D-11 OVMax= 2.97D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.45D-09    CP:  1.03D+00  1.05D+00  7.22D-01  1.10D+00  8.41D-01
                    CP:  2.41D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.32D+00  1.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.59D+00  1.54D+00  1.53D+00  1.61D+00
 E= -2905.10564932498     Delta-E=        0.000000000126 Rises=F Damp=F
 DIIS: error= 1.33D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10564932511     IErMin=20 ErrMin= 1.33D-08
 ErrMax= 1.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-14 BMatP= 1.60D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.533D-06-0.211D-04-0.314D-05 0.762D-04 0.278D-03 0.344D-03
 Coeff-Com: -0.298D-04-0.110D-02-0.665D-03 0.321D-02 0.479D-02-0.444D-02
 Coeff-Com: -0.170D-01-0.127D-01 0.381D-01 0.282D-01-0.457D-01-0.323D+00
 Coeff-Com:  0.729D-01 0.126D+01
 Coeff:      0.533D-06-0.211D-04-0.314D-05 0.762D-04 0.278D-03 0.344D-03
 Coeff:     -0.298D-04-0.110D-02-0.665D-03 0.321D-02 0.479D-02-0.444D-02
 Coeff:     -0.170D-01-0.127D-01 0.381D-01 0.282D-01-0.457D-01-0.323D+00
 Coeff:      0.729D-01 0.126D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.30D-09 MaxDP=4.93D-07 DE= 1.26D-10 OVMax= 2.82D-07

 Error on total polarization charges =  0.01724
 SCF Done:  E(UBHandHLYP) =  -2905.10564932     A.U. after   20 cycles
            NFock= 20  Conv=0.23D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900717685762D+03 PE=-1.117118238777D+04 EE= 3.216903624783D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Sun Jul 25 02:33:45 2021, MaxMem=  4294967296 cpu:      8974.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.11563010D+03


 **** Warning!!: The largest beta MO coefficient is  0.11234224D+03

 Leave Link  801 at Sun Jul 25 02:33:46 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sun Jul 25 02:33:49 2021, MaxMem=  4294967296 cpu:        47.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Jul 25 02:33:49 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Jul 25 02:48:06 2021, MaxMem=  4294967296 cpu:     13645.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 2.71D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.47D+01 5.09D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.32D-01 1.67D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.72D-03 7.15D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.75D-05 6.41D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.58D-07 4.46D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.72D-09 4.11D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.33D-11 4.02D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.14D-13 4.32D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.70D-15 4.82D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 9.90D-16 2.00D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.55D-15
 Solved reduced A of dimension   867 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.05 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Jul 25 04:13:38 2021, MaxMem=  4294967296 cpu:     81693.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Sun Jul 25 04:13:57 2021, MaxMem=  4294967296 cpu:       301.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Jul 25 04:13:57 2021, MaxMem=  4294967296 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Jul 25 04:23:47 2021, MaxMem=  4294967296 cpu:      9386.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.60424889D-01-3.28002460D+00 2.71209908D-01
 Polarizability= 2.40906023D+02-4.86664859D+00 2.16032145D+02
                -6.47575064D+00-2.54458293D+00 1.94226194D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000018831    0.000095499    0.000032068
      2        6           0.000014912    0.000036578   -0.000083230
      3        6          -0.000011380    0.000012465   -0.000022094
      4        1          -0.000011342    0.000033897   -0.000001178
      5        1          -0.000001235   -0.000007401    0.000017759
      6        1           0.000002816   -0.000014362    0.000003483
      7        6           0.000018775   -0.000046365    0.000114328
      8        1          -0.000089663   -0.000006218   -0.000027418
      9        1          -0.000001090    0.000002226    0.000001463
     10        1          -0.000004445   -0.000006056   -0.000007500
     11        6           0.000338190    0.000211561    0.000007873
     12        8           0.000129155   -0.000518638   -0.000034608
     13        7           0.000088954   -0.000177369   -0.000305204
     14        1          -0.000029683    0.000314683    0.000123502
     15        1          -0.000077433   -0.000191873    0.000058839
     16       29          -0.000013717    0.000204748    0.000180170
     17        1          -0.000149257   -0.000198634    0.000067628
     18        1           0.000046745   -0.000014861    0.000040455
     19        1           0.000178621   -0.000082998    0.000000439
     20        6           0.000019192    0.000004283    0.000006281
     21        6          -0.000000066    0.000041781   -0.000032636
     22        1          -0.000026653   -0.000010123    0.000026277
     23        6          -0.000024559   -0.000090808    0.000027125
     24        1          -0.000027913   -0.000072024   -0.000019410
     25        8           0.000041383    0.000142355    0.000042928
     26        6           0.000091482    0.000054983   -0.000071399
     27        1          -0.000012097    0.000017588    0.000003094
     28        7          -0.000112237    0.000516461   -0.000236443
     29        6           0.000379212    0.000195324   -0.000139400
     30        8          -0.000040382    0.000101372   -0.000146310
     31        1          -0.000007904   -0.000041003    0.000032645
     32        1          -0.000003984   -0.000020352   -0.000013093
     33       17          -0.000053241    0.000028668   -0.000068527
     34        1          -0.000086116   -0.000081906    0.000039845
     35        1          -0.000111412   -0.000218925    0.000030154
     36        8          -0.000144020    0.000099086   -0.000022574
     37        1           0.000047286   -0.000001978    0.000080795
     38        1          -0.000244477    0.000127235   -0.000072442
     39        1          -0.000004430   -0.000399531   -0.000004495
     40        1          -0.000126814   -0.000039368    0.000370810
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000518638 RMS     0.000133099
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Jul 25 04:23:48 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001051721 RMS     0.000212269
 Search for a local minimum.
 Step number  17 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .21227D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0  0  1 -1  1  0  0  1  1  0 -1  1  1 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00111   0.00132   0.00137   0.00181   0.00205
     Eigenvalues ---    0.00220   0.00284   0.00285   0.00380   0.00752
     Eigenvalues ---    0.00978   0.01146   0.01926   0.01954   0.02051
     Eigenvalues ---    0.02555   0.03593   0.03619   0.03775   0.03822
     Eigenvalues ---    0.03972   0.04031   0.04222   0.04364   0.04503
     Eigenvalues ---    0.04582   0.04706   0.04743   0.04777   0.04789
     Eigenvalues ---    0.04850   0.04871   0.04898   0.04926   0.05009
     Eigenvalues ---    0.05082   0.05171   0.05343   0.05475   0.05867
     Eigenvalues ---    0.05918   0.06206   0.06475   0.07087   0.08049
     Eigenvalues ---    0.08750   0.09415   0.09851   0.11038   0.11379
     Eigenvalues ---    0.12634   0.12691   0.12957   0.13144   0.13550
     Eigenvalues ---    0.13810   0.14095   0.14679   0.15001   0.15263
     Eigenvalues ---    0.15583   0.15940   0.15976   0.16051   0.17206
     Eigenvalues ---    0.18683   0.19130   0.19345   0.19852   0.20193
     Eigenvalues ---    0.20624   0.21865   0.25531   0.25861   0.26166
     Eigenvalues ---    0.27235   0.28828   0.30257   0.30559   0.31629
     Eigenvalues ---    0.31965   0.32796   0.34315   0.34475   0.34865
     Eigenvalues ---    0.34891   0.34898   0.35006   0.35024   0.35198
     Eigenvalues ---    0.35303   0.35524   0.35602   0.35645   0.35912
     Eigenvalues ---    0.36165   0.36295   0.36334   0.36500   0.38231
     Eigenvalues ---    0.39234   0.42767   0.46801   0.46955   0.47583
     Eigenvalues ---    0.47790   0.48529   0.51668   0.55044   0.55108
     Eigenvalues ---    0.73671   0.85525   0.88672   1.38376
 RFO step:  Lambda=-2.01126103D-04 EMin= 1.11319561D-03
 Quintic linear search produced a step of -0.41009.
 Iteration  1 RMS(Cart)=  0.08740710 RMS(Int)=  0.00149279
 Iteration  2 RMS(Cart)=  0.00291693 RMS(Int)=  0.00005227
 Iteration  3 RMS(Cart)=  0.00000277 RMS(Int)=  0.00005225
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005225
 ITry= 1 IFail=0 DXMaxC= 3.45D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91601   0.00016   0.00007   0.00013   0.00021   2.91622
    R2        2.86223  -0.00004   0.00001   0.00105   0.00106   2.86328
    R3        2.78552  -0.00043  -0.00034   0.00065   0.00031   2.78583
    R4        2.05343  -0.00002   0.00001  -0.00021  -0.00020   2.05324
    R5        2.88108   0.00002  -0.00007   0.00031   0.00025   2.88133
    R6        2.88361  -0.00009   0.00005  -0.00068  -0.00063   2.88298
    R7        2.05567   0.00011   0.00002   0.00028   0.00030   2.05597
    R8        2.05252   0.00001   0.00000   0.00002   0.00003   2.05255
    R9        2.05113   0.00000   0.00001   0.00001   0.00002   2.05115
   R10        2.04692  -0.00002   0.00001  -0.00005  -0.00004   2.04687
   R11        2.05399  -0.00007   0.00004  -0.00030  -0.00027   2.05372
   R12        2.05262  -0.00001  -0.00003   0.00013   0.00009   2.05272
   R13        2.04981   0.00001   0.00001   0.00005   0.00006   2.04987
   R14        2.28147   0.00004  -0.00017  -0.00029  -0.00046   2.28101
   R15        2.47012   0.00010   0.00024   0.00052   0.00076   2.47088
   R16        1.90561  -0.00005  -0.00005  -0.00016  -0.00021   1.90540
   R17        1.90969   0.00007  -0.00008  -0.00005  -0.00013   1.90955
   R18        3.82237   0.00016   0.00047   0.00304   0.00352   3.82589
   R19        3.82986   0.00010   0.00104   0.00026   0.00130   3.83115
   R20        4.32232  -0.00004  -0.00026  -0.00387  -0.00413   4.31818
   R21        2.05656   0.00015   0.00022   0.00040   0.00062   2.05718
   R22        2.04859   0.00002  -0.00006   0.00022   0.00016   2.04874
   R23        2.05544  -0.00012  -0.00011  -0.00056  -0.00067   2.05477
   R24        2.88685   0.00004   0.00016  -0.00069  -0.00053   2.88633
   R25        2.04938  -0.00001  -0.00002   0.00009   0.00006   2.04945
   R26        2.88685  -0.00006  -0.00002  -0.00036  -0.00038   2.88647
   R27        2.91755  -0.00002   0.00083   0.00232   0.00315   2.92069
   R28        2.05531  -0.00001  -0.00004  -0.00003  -0.00007   2.05524
   R29        2.04217   0.00007  -0.00027   0.00012  -0.00016   2.04202
   R30        2.05025  -0.00001  -0.00001  -0.00002  -0.00003   2.05022
   R31        2.44868  -0.00009   0.00005   0.00047   0.00052   2.44919
   R32        1.81686   0.00003  -0.00002  -0.00011  -0.00013   1.81673
   R33        2.78568   0.00028   0.00025  -0.00041  -0.00015   2.78553
   R34        2.86420  -0.00043  -0.00016  -0.00094  -0.00110   2.86310
   R35        2.05715   0.00020  -0.00011  -0.00023  -0.00034   2.05681
   R36        1.90834   0.00012  -0.00019   0.00029   0.00011   1.90845
   R37        1.90439   0.00001  -0.00001  -0.00022  -0.00023   1.90416
   R38        2.29893  -0.00004   0.00002  -0.00031  -0.00029   2.29864
   R39        1.81493  -0.00002  -0.00003  -0.00005  -0.00008   1.81485
    A1        2.02078   0.00049   0.00003   0.00141   0.00143   2.02222
    A2        1.95988   0.00055  -0.00079   0.00159   0.00080   1.96067
    A3        1.89749  -0.00038   0.00039  -0.00283  -0.00244   1.89505
    A4        1.88065  -0.00105   0.00014   0.00001   0.00016   1.88081
    A5        1.82842   0.00029  -0.00017   0.00130   0.00113   1.82955
    A6        1.86640   0.00006   0.00050  -0.00178  -0.00128   1.86512
    A7        1.97299  -0.00007   0.00026  -0.00027  -0.00001   1.97298
    A8        1.96776   0.00015  -0.00031   0.00100   0.00068   1.96845
    A9        1.81226  -0.00001   0.00003  -0.00002   0.00002   1.81228
   A10        1.94904  -0.00004   0.00014  -0.00062  -0.00049   1.94855
   A11        1.86654   0.00002   0.00006  -0.00029  -0.00023   1.86631
   A12        1.88487  -0.00005  -0.00019   0.00021   0.00001   1.88489
   A13        1.94075   0.00004  -0.00011   0.00061   0.00050   1.94125
   A14        1.90834  -0.00001   0.00003  -0.00024  -0.00022   1.90812
   A15        1.95277  -0.00001  -0.00001  -0.00008  -0.00009   1.95269
   A16        1.88227  -0.00001   0.00001  -0.00015  -0.00014   1.88213
   A17        1.89134  -0.00001   0.00007  -0.00029  -0.00022   1.89112
   A18        1.88625   0.00001   0.00001   0.00013   0.00014   1.88640
   A19        1.96709   0.00004  -0.00011   0.00001  -0.00010   1.96699
   A20        1.94272   0.00001   0.00000  -0.00027  -0.00027   1.94245
   A21        1.91590  -0.00002   0.00006   0.00008   0.00014   1.91604
   A22        1.88634   0.00000  -0.00005   0.00035   0.00030   1.88663
   A23        1.86921  -0.00003   0.00001  -0.00008  -0.00007   1.86914
   A24        1.87905   0.00000   0.00010  -0.00009   0.00002   1.87907
   A25        2.14790  -0.00066   0.00031  -0.00034  -0.00002   2.14788
   A26        1.99237   0.00033  -0.00034   0.00008  -0.00026   1.99211
   A27        2.14221   0.00033   0.00002   0.00028   0.00030   2.14251
   A28        1.90448   0.00042   0.00014  -0.00237  -0.00228   1.90220
   A29        1.92036   0.00000  -0.00072   0.00336   0.00257   1.92293
   A30        1.98989  -0.00087   0.00320  -0.00610  -0.00294   1.98694
   A31        1.85386  -0.00009  -0.00008   0.00230   0.00229   1.85616
   A32        1.93139   0.00006  -0.00034  -0.00619  -0.00651   1.92488
   A33        1.85868   0.00053  -0.00248   0.00992   0.00747   1.86615
   A34        1.67134  -0.00028   0.00034  -0.00793  -0.00753   1.66381
   A35        1.67119  -0.00013  -0.00207  -0.00333  -0.00534   1.66585
   A36        1.89081   0.00002  -0.00013   0.00077   0.00064   1.89145
   A37        1.97596   0.00005   0.00083  -0.00115  -0.00032   1.97564
   A38        1.87007  -0.00003  -0.00023  -0.00012  -0.00035   1.86972
   A39        1.93871   0.00004  -0.00031   0.00092   0.00061   1.93931
   A40        1.87935  -0.00007   0.00008   0.00017   0.00025   1.87961
   A41        1.90534  -0.00001  -0.00028  -0.00055  -0.00083   1.90451
   A42        1.89118  -0.00006   0.00019  -0.00201  -0.00182   1.88936
   A43        1.90322   0.00009  -0.00030  -0.00011  -0.00042   1.90281
   A44        1.88622  -0.00017  -0.00093  -0.00197  -0.00290   1.88332
   A45        1.90204  -0.00005  -0.00082   0.00170   0.00088   1.90292
   A46        1.93161   0.00041  -0.00019   0.00297   0.00278   1.93439
   A47        1.94849  -0.00022   0.00200  -0.00069   0.00130   1.94980
   A48        1.92533  -0.00003   0.00031  -0.00064  -0.00032   1.92501
   A49        1.97017  -0.00005   0.00048  -0.00038   0.00010   1.97027
   A50        1.90832   0.00004  -0.00074   0.00053  -0.00021   1.90811
   A51        1.89228   0.00003  -0.00006   0.00015   0.00009   1.89237
   A52        1.87943   0.00002  -0.00005   0.00026   0.00020   1.87963
   A53        1.88575   0.00000   0.00004   0.00012   0.00016   1.88591
   A54        1.92823  -0.00003  -0.00041   0.00017  -0.00024   1.92799
   A55        2.00464   0.00021  -0.00208   0.00054  -0.00156   2.00308
   A56        2.02695  -0.00066  -0.00175  -0.00894  -0.01069   2.01626
   A57        1.88814   0.00031   0.00084   0.00308   0.00393   1.89206
   A58        1.84291   0.00035   0.00116   0.00067   0.00180   1.84470
   A59        1.86430  -0.00017   0.00130   0.00166   0.00295   1.86725
   A60        1.82241  -0.00005   0.00103   0.00405   0.00508   1.82749
   A61        1.97404   0.00032   0.00420   0.00143   0.00549   1.97953
   A62        1.85500  -0.00047  -0.00456  -0.00719  -0.01161   1.84339
   A63        1.92697   0.00013  -0.00014   0.00232   0.00228   1.92924
   A64        1.93144   0.00009   0.00029  -0.00279  -0.00270   1.92874
   A65        1.92229  -0.00023   0.00011   0.00517   0.00511   1.92740
   A66        1.84901   0.00015  -0.00035   0.00055   0.00044   1.84945
   A67        2.03572  -0.00012  -0.00028  -0.00304  -0.00332   2.03240
   A68        2.12955   0.00007  -0.00089  -0.00038  -0.00127   2.12828
   A69        2.11735   0.00005   0.00116   0.00345   0.00461   2.12196
   A70        1.91974  -0.00011   0.00002  -0.00105  -0.00103   1.91871
   A71        3.34253  -0.00041  -0.00173  -0.01126  -0.01287   3.32966
   A72        3.15259  -0.00076  -0.01153  -0.00816  -0.01964   3.13294
    D1       -1.36185  -0.00029  -0.00092   0.00629   0.00537  -1.35649
    D2        0.86940  -0.00027  -0.00078   0.00606   0.00528   0.87468
    D3        2.90499  -0.00027  -0.00114   0.00677   0.00563   2.91063
    D4        2.75128   0.00029  -0.00046   0.00373   0.00328   2.75456
    D5       -1.30065   0.00030  -0.00032   0.00350   0.00318  -1.29746
    D6        0.73494   0.00030  -0.00068   0.00422   0.00354   0.73849
    D7        0.68966   0.00012  -0.00085   0.00681   0.00596   0.69562
    D8        2.92092   0.00013  -0.00071   0.00658   0.00587   2.92679
    D9       -1.32667   0.00014  -0.00107   0.00729   0.00622  -1.32045
   D10       -2.37232   0.00010  -0.00036   0.00317   0.00282  -2.36951
   D11        0.80880   0.00002  -0.00024   0.00255   0.00231   0.81110
   D12       -0.16178   0.00033  -0.00128   0.00639   0.00511  -0.15667
   D13        3.01935   0.00025  -0.00117   0.00577   0.00460   3.02394
   D14        1.82128   0.00009  -0.00073   0.00498   0.00425   1.82553
   D15       -1.28078   0.00000  -0.00062   0.00436   0.00374  -1.27705
   D16       -1.36759   0.00010  -0.00249  -0.00125  -0.00374  -1.37133
   D17        0.65992   0.00022  -0.00292   0.00206  -0.00085   0.65908
   D18        2.74651   0.00032  -0.00448   0.01312   0.00863   2.75514
   D19        2.66985  -0.00013  -0.00205  -0.00427  -0.00633   2.66352
   D20       -1.58583   0.00000  -0.00248  -0.00097  -0.00343  -1.58926
   D21        0.50076   0.00010  -0.00405   0.01009   0.00604   0.50680
   D22        0.71233  -0.00001  -0.00215  -0.00494  -0.00710   0.70524
   D23        2.73984   0.00012  -0.00258  -0.00163  -0.00420   2.73565
   D24       -1.45675   0.00022  -0.00415   0.00943   0.00527  -1.45148
   D25       -0.90797   0.00006  -0.00058   0.00707   0.00648  -0.90148
   D26       -2.98452   0.00006  -0.00054   0.00702   0.00649  -2.97804
   D27        1.20965   0.00006  -0.00057   0.00707   0.00650   1.21615
   D28        3.13422  -0.00005  -0.00049   0.00646   0.00597   3.14019
   D29        1.05767  -0.00005  -0.00044   0.00641   0.00597   1.06364
   D30       -1.03135  -0.00005  -0.00047   0.00646   0.00599  -1.02536
   D31        1.07572   0.00003  -0.00037   0.00673   0.00637   1.08209
   D32       -1.00083   0.00002  -0.00032   0.00669   0.00637  -0.99446
   D33       -3.08984   0.00002  -0.00035   0.00674   0.00638  -3.08346
   D34        0.91700   0.00004  -0.00129   0.00597   0.00468   0.92168
   D35       -1.20570   0.00001  -0.00115   0.00571   0.00456  -1.20114
   D36        2.99884   0.00001  -0.00131   0.00593   0.00462   3.00347
   D37       -3.12241   0.00004  -0.00108   0.00591   0.00483  -3.11758
   D38        1.03808   0.00001  -0.00094   0.00565   0.00471   1.04279
   D39       -1.04057   0.00001  -0.00110   0.00587   0.00477  -1.03580
   D40       -1.07494   0.00000  -0.00105   0.00533   0.00428  -1.07066
   D41        3.08555  -0.00003  -0.00090   0.00506   0.00416   3.08971
   D42        1.00691  -0.00002  -0.00107   0.00529   0.00422   1.01113
   D43        3.09751  -0.00002   0.00039  -0.00254  -0.00215   3.09535
   D44       -0.00470  -0.00008   0.00049  -0.00315  -0.00265  -0.00736
   D45        1.35247   0.00007  -0.00053  -0.00875  -0.00931   1.34317
   D46       -0.80211   0.00012  -0.00285   0.00379   0.00092  -0.80119
   D47       -2.80963  -0.00009  -0.00122  -0.00132  -0.00263  -2.81225
   D48       -1.78148  -0.00010  -0.00768   0.05489   0.04723  -1.73424
   D49        2.40184   0.00002  -0.00546   0.06600   0.06033   2.46217
   D50        0.34234   0.00021  -0.00133   0.07222   0.07107   0.41341
   D51        2.27263   0.00013  -0.01101   0.07236   0.06134   2.33397
   D52        0.17277   0.00024  -0.00879   0.08346   0.07444   0.24721
   D53       -1.88674   0.00043  -0.00466   0.08969   0.08518  -1.80156
   D54        0.28505   0.00003  -0.00665   0.06673   0.06018   0.34523
   D55       -1.81481   0.00015  -0.00443   0.07784   0.07328  -1.74153
   D56        2.40887   0.00033  -0.00031   0.08406   0.08402   2.49289
   D57        3.10044   0.00019  -0.00497   0.07122   0.06618  -3.11657
   D58        0.97775   0.00020  -0.00475   0.07872   0.07413   1.05187
   D59       -1.01985   0.00022  -0.00182   0.08083   0.07877  -0.94107
   D60       -0.93989   0.00003  -0.00214  -0.00159  -0.00373  -0.94362
   D61       -3.00873  -0.00001  -0.00142  -0.00126  -0.00269  -3.01142
   D62        1.12537   0.00003  -0.00326  -0.00349  -0.00675   1.11861
   D63       -3.07184  -0.00005  -0.00234  -0.00245  -0.00479  -3.07663
   D64        1.14250  -0.00010  -0.00163  -0.00212  -0.00375   1.13875
   D65       -1.00659  -0.00006  -0.00347  -0.00435  -0.00781  -1.01440
   D66        1.14153   0.00002  -0.00208  -0.00287  -0.00495   1.13659
   D67       -0.92731  -0.00003  -0.00137  -0.00254  -0.00390  -0.93121
   D68       -3.07640   0.00001  -0.00321  -0.00476  -0.00797  -3.08437
   D69       -3.11117  -0.00010  -0.00567  -0.00005  -0.00572  -3.11689
   D70        1.05208  -0.00008  -0.00616   0.00048  -0.00567   1.04641
   D71       -1.04747  -0.00007  -0.00600   0.00020  -0.00580  -1.05327
   D72       -1.04989  -0.00015  -0.00609  -0.00156  -0.00765  -1.05754
   D73        3.11337  -0.00013  -0.00657  -0.00103  -0.00760   3.10577
   D74        1.01381  -0.00012  -0.00642  -0.00131  -0.00772   1.00609
   D75        1.08908   0.00020  -0.00556   0.00290  -0.00266   1.08641
   D76       -1.03086   0.00021  -0.00604   0.00343  -0.00261  -1.03347
   D77       -3.13041   0.00022  -0.00589   0.00315  -0.00274  -3.13315
   D78        1.36620  -0.00001  -0.01024   0.01325   0.00302   1.36922
   D79       -0.79567  -0.00011  -0.00849   0.01974   0.01124  -0.78443
   D80       -2.83665   0.00013  -0.00931   0.01790   0.00859  -2.82806
   D81       -0.70206  -0.00007  -0.00979   0.01517   0.00539  -0.69667
   D82       -2.86394  -0.00017  -0.00804   0.02167   0.01361  -2.85033
   D83        1.37827   0.00007  -0.00887   0.01982   0.01096   1.38923
   D84       -2.82401  -0.00014  -0.01000   0.01142   0.00142  -2.82259
   D85        1.29730  -0.00024  -0.00825   0.01791   0.00965   1.30694
   D86       -0.74368   0.00000  -0.00907   0.01607   0.00699  -0.73669
   D87       -3.09478  -0.00002  -0.00079   0.00076  -0.00003  -3.09482
   D88        0.01112  -0.00007  -0.00105   0.00188   0.00082   0.01194
   D89       -2.71020   0.00066   0.02738   0.02091   0.04831  -2.66189
   D90       -0.63110   0.00034   0.02456   0.01074   0.03527  -0.59583
   D91        1.40752   0.00043   0.02437   0.01288   0.03728   1.44481
   D92       -0.45360   0.00023   0.02449   0.01000   0.03449  -0.41911
   D93        1.62550  -0.00009   0.02167  -0.00018   0.02145   1.64695
   D94       -2.61907   0.00000   0.02148   0.00197   0.02347  -2.59560
   D95        1.47942   0.00026   0.02668   0.01552   0.04222   1.52163
   D96       -2.72467  -0.00007   0.02387   0.00534   0.02918  -2.69549
   D97       -0.68605   0.00003   0.02368   0.00749   0.03119  -0.65486
   D98       -0.61220   0.00008  -0.02470  -0.04148  -0.06617  -0.67837
   D99        2.56482   0.00013  -0.02440  -0.04251  -0.06690   2.49792
   D100      -2.85562  -0.00001  -0.02160  -0.03609  -0.05769  -2.91331
   D101       0.32141   0.00004  -0.02129  -0.03712  -0.05842   0.26299
   D102       1.46497   0.00007  -0.02392  -0.03985  -0.06378   1.40119
   D103      -1.64119   0.00011  -0.02362  -0.04088  -0.06450  -1.70570
         Item               Value     Threshold  Converged?
 Maximum Force            0.001052     0.000450     NO 
 RMS     Force            0.000212     0.000300     YES
 Maximum Displacement     0.345027     0.001800     NO 
 RMS     Displacement     0.087636     0.001200     NO 
 Predicted change in Energy=-1.572701D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Jul 25 04:23:48 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.901019   -0.237184    0.457507
      2          6           0       -4.041096   -1.000961   -0.248416
      3          6           0       -5.373865   -0.261889   -0.200325
      4          1           0       -5.624691    0.030983    0.815084
      5          1           0       -6.160807   -0.916359   -0.561609
      6          1           0       -5.365138    0.626913   -0.819347
      7          6           0       -3.680307   -1.418670   -1.670679
      8          1           0       -2.744087   -1.968207   -1.721664
      9          1           0       -3.601776   -0.556723   -2.327047
     10          1           0       -4.452799   -2.067123   -2.069972
     11          6           0       -2.298596    0.916355   -0.318521
     12          8           0       -1.109489    1.109461   -0.394185
     13          7           0       -1.799736   -1.127514    0.867080
     14          1           0       -2.065613   -1.611503    1.710714
     15          1           0       -1.648274   -1.839608    0.166311
     16         29           0       -0.032670   -0.175364    1.131244
     17          1           0        4.377025   -0.686301    0.443511
     18          1           0        4.230947    1.313493    1.892925
     19          1           0        4.278450    2.361221    0.478429
     20          6           0        4.585696    1.395188    0.871721
     21          6           0        4.103333    0.257170   -0.025567
     22          1           0        4.561893    1.308531   -1.856616
     23          6           0        4.801655    0.360753   -1.380091
     24          1           0        4.530997   -0.438815   -2.054707
     25          8           0        2.580565   -1.609018   -1.631243
     26          6           0        2.564962    0.286629   -0.171561
     27          1           0        5.669542    1.383773    0.908247
     28          7           0        1.833416    0.614308    1.065472
     29          6           0        1.934393   -0.987573   -0.695278
     30          8           0        0.860443   -1.382950   -0.283075
     31          1           0        2.086022   -2.378462   -1.927249
     32          1           0        5.876139    0.327832   -1.233562
     33         17           0       -0.576326    0.721625    3.161382
     34          1           0       -4.157652   -1.903609    0.347672
     35          1           0       -3.295665    0.213540    1.363951
     36          8           0       -3.180809    1.713412   -0.862621
     37          1           0       -2.736305    2.442407   -1.302282
     38          1           0        2.303916    1.046267   -0.906040
     39          1           0        2.315130    0.241093    1.870814
     40          1           0        1.799904    1.612302    1.200445
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543197   0.000000
     3  C    2.558969   1.524734   0.000000
     4  H    2.760103   2.168805   1.086160   0.000000
     5  H    3.482255   2.144394   1.085419   1.755039   0.000000
     6  H    2.906699   2.174632   1.083159   1.758939   1.755336
     7  C    2.555851   1.525609   2.523534   3.472916   2.763193
     8  H    2.787445   2.188208   3.484498   4.327786   3.758469
     9  H    2.889101   2.170497   2.783914   3.782932   3.129657
    10  H    3.484946   2.150411   2.757320   3.754855   2.552785
    11  C    1.515185   2.591780   3.295377   3.623790   4.281893
    12  O    2.397584   3.615169   4.483647   4.797134   5.444979
    13  N    1.474199   2.506799   3.829238   3.996887   4.593984
    14  H    2.038918   2.848418   4.051921   4.020815   4.734691
    15  H    2.054732   2.569226   4.062468   4.442061   4.663176
    16  Cu   2.947061   4.318859   5.505354   5.604751   6.400694
    17  H    7.291901   8.452368   9.781335  10.034286  10.588159
    18  H    7.438411   8.852611   9.955699   9.997008  10.908049
    19  H    7.635242   9.002634  10.025398  10.179172  10.991010
    20  C    7.673793   9.023180  10.153228  10.301275  11.085351
    21  C    7.038372   8.244044   9.493010   9.766898  10.344906
    22  H    7.964889   9.051601  10.194548  10.608328  11.027397
    23  C    7.941378   9.018270  10.262590  10.660030  11.066911
    24  H    7.847721   8.778352  10.078508  10.563826  10.806112
    25  O    6.024331   6.791784   8.193610   8.717818   8.833769
    26  C    5.526939   6.730810   7.957806   8.252833   8.816937
    27  H    8.734138  10.065848  11.220248  11.375342  12.141179
    28  N    4.848663   6.232599   7.369862   7.485073   8.300478
    29  C    5.027246   5.992189   7.360858   7.775501   8.096617
    30  O    4.001229   4.916523   6.334842   6.727714   7.042247
    31  H    5.928129   6.500582   7.944310   8.531174   8.486042
    32  H    8.956419  10.054240  11.312733  11.685639  12.119719
    33  Cl   3.692486   5.157388   5.940097   5.609643   6.908696
    34  H    2.090015   1.087970   2.115353   2.472514   2.411242
    35  H    1.086526   2.151838   2.644221   2.399780   3.632285
    36  O    2.371887   2.912931   3.024888   3.408493   3.985811
    37  H    3.210015   3.830131   3.935004   4.317520   4.853568
    38  H    5.531532   6.699462   7.820334   8.176544   8.696095
    39  H    5.425347   6.814355   7.978925   8.012457   8.893699
    40  H    5.105999   6.560916   7.545708   7.600900   8.536503
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.783492   0.000000
     8  H    3.797200   1.086783   0.000000
     9  H    2.604534   1.086250   1.759092   0.000000
    10  H    3.107129   1.084744   1.746654   1.752608   0.000000
    11  C    3.120622   3.031469   3.238513   2.811124   4.075452
    12  O    4.303970   3.824917   3.729095   3.567018   4.906798
    13  N    4.316728   3.171994   2.880999   3.711550   4.067909
    14  H    4.722137   3.752098   3.516928   4.447007   4.494422
    15  H    4.568404   2.771440   2.186731   3.417426   3.594174
    16  Cu   5.734427   4.764644   4.324945   4.984348   5.776164
    17  H    9.911058   8.362223   7.552582   8.447133   9.283860
    18  H    9.995631   9.096809   8.513865   9.091613  10.126231
    19  H    9.883867   9.069072   8.538172   8.859066  10.116288
    20  C   10.122699   9.094416   8.471351   9.004264  10.116103
    21  C    9.508876   8.130183   7.397040   8.082570   9.098863
    22  H   10.004323   8.683667   8.008281   8.387251   9.628356
    23  C   10.185723   8.671475   7.904363   8.506242   9.592468
    24  H   10.029724   8.278473   7.441559   8.138186   9.130181
    25  O    8.294139   6.263889   5.337519   6.309739   7.061908
    26  C    7.963787   6.645208   5.972697   6.586807   7.641537
    27  H   11.194711  10.095753   9.430872  10.009495  11.101362
    28  N    7.441228   6.482335   5.949037   6.513203   7.519148
    29  C    7.476972   5.715078   4.889099   5.787700   6.622041
    30  O    6.563916   4.748172   3.924882   4.977135   5.647268
    31  H    8.110457   5.851289   4.851858   5.985785   6.547784
    32  H   11.252880   9.724556   8.934110   9.581702  10.635898
    33  Cl   6.227993   6.128978   5.981514   6.396122   7.083164
    34  H    3.037021   2.129968   2.506888   3.045853   2.441076
    35  H    3.036509   3.467137   3.819068   3.782919   4.281613
    36  O    2.440009   3.272980   3.805653   2.734094   4.167505
    37  H    3.231100   3.991839   4.430514   3.285417   4.885853
    38  H    7.681000   6.517017   5.935876   6.282200   7.530015
    39  H    8.146922   7.158369   6.586545   7.298515   8.164711
    40  H    7.509219   6.889329   6.481250   6.806321   7.958020
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207058   0.000000
    13  N    2.414936   2.659189   0.000000
    14  H    3.249945   3.570493   1.008293   0.000000
    15  H    2.872858   3.049828   1.010492   1.615977   0.000000
    16  Cu   2.903117   2.266549   2.024572   2.555609   2.512166
    17  H    6.907468   5.833381   6.206968   6.630941   6.140943
    18  H    6.905298   5.813154   6.586350   6.945176   6.891188
    19  H    6.780877   5.599843   7.019021   7.586053   7.271206
    20  C    7.002816   5.841172   6.865696   7.347381   7.058604
    21  C    6.442440   5.294883   6.128652   6.675514   6.124889
    22  H    7.041722   5.860283   7.336427   8.073183   7.250461
    23  C    7.200638   6.039388   7.130433   7.784744   6.988171
    24  H    7.175943   6.080261   7.006377   7.685626   6.714055
    25  O    5.648624   4.747309   5.065619   5.723255   4.600810
    26  C    4.906358   3.772029   4.704164   5.346783   4.731427
    27  H    8.075559   6.908461   7.880251   8.333561   8.030634
    28  N    4.368088   3.322117   4.033993   4.535747   4.353431
    29  C    4.656725   3.708562   4.050218   4.709366   3.782037
    30  O    3.907376   3.178851   2.909408   3.548131   2.589237
    31  H    5.715654   4.972644   4.946944   5.573067   4.314896
    32  H    8.246814   7.079159   8.090103   8.689142   7.954510
    33  Cl   3.887654   3.616177   3.190590   3.125044   4.084046
    34  H    3.442688   4.349740   2.536114   2.513928   2.516737
    35  H    2.078175   2.945010   2.069568   2.228016   2.891998
    36  O    1.307534   2.207840   3.601402   4.349802   4.003912
    37  H    1.867675   2.290833   4.281078   5.095308   4.655773
    38  H    4.641677   3.452148   4.970839   5.744904   5.009792
    39  H    5.151275   4.196701   4.451144   4.759060   4.789908
    40  H    4.425980   3.355631   4.535981   5.059200   4.987488
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.492154   0.000000
    18  H    4.579878   2.474129   0.000000
    19  H    5.044421   3.049315   1.760906   0.000000
    20  C    4.885007   2.135299   1.084149   1.087335   0.000000
    21  C    4.316459   1.088613   2.193790   2.170647   1.527378
    22  H    5.677963   3.050264   3.764121   2.577000   2.729816
    23  C    5.474023   2.145264   3.456307   2.780236   2.487439
    24  H    5.571961   2.515164   4.329482   3.784278   3.454061
    25  O    4.063950   2.895389   4.866681   4.805863   4.394386
    26  C    2.942521   2.146736   2.844654   2.768115   2.529961
    27  H    5.915730   2.484307   1.744731   1.753648   1.084521
    28  N    2.027360   2.923759   2.630911   3.061783   2.867465
    29  C    2.804497   2.711836   4.155461   4.252836   3.893898
    30  O    2.063059   3.657813   4.833847   5.126546   4.788435
    31  H    4.323989   3.705754   5.729308   5.749663   5.321939
    32  H    6.384319   2.467465   3.667848   3.101321   2.690113
    33  Cl   2.285084   5.822779   5.006911   5.784061   5.687064
    34  H    4.540516   8.621585   9.116257   9.453765   9.359637
    35  H    3.294319   7.779916   7.624933   7.922367   7.984637
    36  O    4.177769   8.036508   7.917518   7.606485   7.964158
    37  H    4.481563   7.964676   7.747670   7.237700   7.709387
    38  H    3.332048   3.020076   3.408675   2.746751   2.913537
    39  H    2.496511   2.673698   2.195651   3.207538   2.735981
    40  H    2.561028   3.535262   2.545346   2.688007   2.813510
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160643   0.000000
    23  C    1.527456   1.087586   0.000000
    24  H    2.187396   1.758810   1.080589   0.000000
    25  O    2.894766   3.533914   2.979315   2.313629   0.000000
    26  C    1.545563   2.805606   2.543391   2.817410   2.392570
    27  H    2.143421   2.979431   2.652600   3.660220   4.994755
    28  N    2.543705   4.057725   3.854285   4.256939   3.574029
    29  C    2.588860   3.677575   3.241627   2.981867   1.296056
    30  O    3.643163   4.839508   4.447145   4.183663   2.197153
    31  H    3.825244   4.441717   3.895812   3.123520   0.961373
    32  H    2.146413   1.754197   1.084928   1.752550   3.843220
    33  Cl   5.680806   7.205973   7.048254   7.391816   6.194118
    34  H    8.547054   9.550246   9.401153   9.132889   7.028972
    35  H    7.528468   8.562259   8.550909   8.565596   6.842732
    36  O    7.475294   7.816738   8.112780   8.094758   6.694979
    37  H    7.292866   7.406528   7.820497   7.853741   6.692635
    38  H    2.153093   2.463907   2.633127   2.912867   2.766404
    39  H    2.606566   4.481194   4.094571   4.558734   3.969605
    40  H    2.940284   4.131160   4.151633   4.718259   4.359448
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.465274   0.000000
    28  N    1.474037   3.915693   0.000000
    29  C    1.515087   4.705944   2.382533   0.000000
    30  O    2.388580   5.674630   2.598903   1.216389   0.000000
    31  H    3.227156   5.919127   4.239914   1.864220   2.279561
    32  H    3.477561   2.396881   4.659531   4.190155   5.383995
    33  Cl   4.600589   6.672774   3.195498   4.909062   4.284603
    34  H    7.089449  10.377613   6.538198   6.248190   5.084310
    35  H    6.058886   9.052737   5.153366   5.747748   4.747074
    36  O    5.960467   9.031796   5.483432   5.786935   5.123968
    37  H    5.833467   8.755878   5.461735   5.826546   5.348713
    38  H    1.088418   3.838357   2.072394   2.077853   2.893578
    39  H    2.058102   3.672102   1.009907   2.870437   3.064778
    40  H    2.055510   3.887377   1.007636   3.220435   3.472024
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.708525   0.000000
    33  Cl   6.526316   7.816962   0.000000
    34  H    6.662148  10.399835   5.256873   0.000000
    35  H    6.820047   9.533212   3.299047   2.501632   0.000000
    36  O    6.753990   9.169827   4.894852   3.937242   2.687087
    37  H    6.847350   8.868502   5.248895   4.861114   3.519877
    38  H    3.580380   3.658442   4.994507   7.212865   6.099312
    39  H    4.619507   4.724982   3.202654   6.986888   5.633710
    40  H    5.078438   4.918328   3.207030   6.970030   5.286595
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960375   0.000000
    38  H    5.525321   5.245001   0.000000
    39  H    6.312269   6.358562   2.891253   0.000000
    40  H    5.392028   5.246895   2.238683   1.610921   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.16D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.799987    0.145577    0.115387
      2          6           0       -3.984443   -0.773763    0.480541
      3          6           0       -5.270358   -0.410540   -0.253832
      4          1           0       -5.502348    0.644662   -0.142153
      5          1           0       -6.095482   -0.978444    0.164247
      6          1           0       -5.208721   -0.636119   -1.311447
      7          6           0       -3.650505   -2.254899    0.331521
      8          1           0       -2.749035   -2.537683    0.868628
      9          1           0       -3.520832   -2.526987   -0.712075
     10          1           0       -4.460872   -2.855832    0.730084
     11          6           0       -2.129942   -0.136202   -1.214058
     12          8           0       -0.931440   -0.159596   -1.355602
     13          7           0       -1.753874    0.150872    1.154079
     14          1           0       -2.047699    0.746684    1.912584
     15          1           0       -1.646015   -0.774756    1.544814
     16         29           0        0.067413    0.721230    0.478433
     17          1           0        4.437908   -0.216838    0.923688
     18          1           0        4.413374    1.898141   -0.359891
     19          1           0        4.522651    1.000433   -1.870841
     20          6           0        4.771601    0.980465   -0.812577
     21          6           0        4.221036   -0.276256   -0.141448
     22          1           0        4.740524   -1.566222   -1.795080
     23          6           0        4.923273   -1.500798   -0.724955
     24          1           0        4.604539   -2.426117   -0.266845
     25          8           0        2.587647   -2.443170    0.866617
     26          6           0        2.687103   -0.362292   -0.310007
     27          1           0        5.852831    0.983593   -0.728203
     28          7           0        1.977525    0.922176   -0.170629
     29          6           0        1.980707   -1.324125    0.623464
     30          8           0        0.885260   -1.071949    1.088228
     31          1           0        2.047536   -3.002594    1.431916
     32          1           0        5.993950   -1.404446   -0.578544
     33         17           0       -0.419793    2.952811    0.412977
     34          1           0       -4.154563   -0.572092    1.536034
     35          1           0       -3.166137    1.165113    0.031609
     36          8           0       -2.963090   -0.306911   -2.207219
     37          1           0       -2.475926   -0.439755   -3.024130
     38          1           0        2.471604   -0.737874   -1.308582
     39          1           0        2.436566    1.507700    0.512273
     40          1           0        2.004143    1.434650   -1.037804
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5561996      0.1838197      0.1605696
 Leave Link  202 at Sun Jul 25 04:23:48 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2150.0108078355 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2746
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.47D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     180
 GePol: Fraction of low-weight points (<1% of avg)   =       6.55%
 GePol: Cavity surface area                          =    370.964 Ang**2
 GePol: Cavity volume                                =    401.165 Ang**3
 Leave Link  301 at Sun Jul 25 04:23:48 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.73D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   592   592   592   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sun Jul 25 04:23:52 2021, MaxMem=  4294967296 cpu:        51.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Jul 25 04:23:52 2021, MaxMem=  4294967296 cpu:         5.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999989    0.003838    0.001692    0.001998 Ang=   0.53 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75911758550    
 Leave Link  401 at Sun Jul 25 04:23:59 2021, MaxMem=  4294967296 cpu:        97.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22621548.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.66D-15 for   2746.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.21D-15 for   1688     92.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.44D-15 for   2746.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.68D-09 for   1663   1636.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for    148.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.93D-15 for   2474    302.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for   1103.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.19D-16 for   2711   2560.
 E= -2905.08193886299    
 DIIS: error= 3.90D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.08193886299     IErMin= 1 ErrMin= 3.90D-03
 ErrMax= 3.90D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-02 BMatP= 6.85D-02
 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.90D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.471 Goal=   None    Shift=    0.000
 Gap=     0.470 Goal=   None    Shift=    0.000
 GapD=    0.470 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.07D-03 MaxDP=2.47D-01              OVMax= 2.90D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.91D-03    CP:  9.70D-01
 E= -2905.10489112977     Delta-E=       -0.022952266775 Rises=F Damp=F
 DIIS: error= 5.87D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10489112977     IErMin= 2 ErrMin= 5.87D-04
 ErrMax= 5.87D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-03 BMatP= 6.85D-02
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.87D-03
 Coeff-Com: -0.914D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.908D-01 0.109D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.70D-04 MaxDP=4.21D-02 DE=-2.30D-02 OVMax= 7.84D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.89D-04    CP:  9.65D-01  1.07D+00
 E= -2905.10562342318     Delta-E=       -0.000732293419 Rises=F Damp=F
 DIIS: error= 2.71D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10562342318     IErMin= 3 ErrMin= 2.71D-04
 ErrMax= 2.71D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-04 BMatP= 1.44D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03
 Coeff-Com: -0.445D-01 0.409D+00 0.636D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.444D-01 0.407D+00 0.637D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.97D-05 MaxDP=1.53D-02 DE=-7.32D-04 OVMax= 3.28D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.79D-05    CP:  9.66D-01  1.07D+00  9.79D-01
 E= -2905.10569996335     Delta-E=       -0.000076540163 Rises=F Damp=F
 DIIS: error= 1.44D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10569996335     IErMin= 4 ErrMin= 1.44D-04
 ErrMax= 1.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 4.77D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03
 Coeff-Com: -0.475D-03-0.632D-01 0.342D+00 0.721D+00
 Coeff-En:   0.000D+00 0.000D+00 0.664D-01 0.934D+00
 Coeff:     -0.474D-03-0.631D-01 0.342D+00 0.722D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.69D-05 MaxDP=7.58D-03 DE=-7.65D-05 OVMax= 1.52D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.29D-05    CP:  9.66D-01  1.07D+00  1.12D+00  9.47D-01
 E= -2905.10572624375     Delta-E=       -0.000026280406 Rises=F Damp=F
 DIIS: error= 6.73D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10572624375     IErMin= 5 ErrMin= 6.73D-05
 ErrMax= 6.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 1.43D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.256D-02-0.593D-01 0.138D+00 0.368D+00 0.550D+00
 Coeff:      0.256D-02-0.593D-01 0.138D+00 0.368D+00 0.550D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.65D-06 MaxDP=1.62D-03 DE=-2.63D-05 OVMax= 5.08D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.38D-06    CP:  9.66D-01  1.07D+00  1.12D+00  9.16D-01  9.70D-01
 E= -2905.10572916494     Delta-E=       -0.000002921183 Rises=F Damp=F
 DIIS: error= 5.53D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10572916494     IErMin= 6 ErrMin= 5.53D-05
 ErrMax= 5.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-06 BMatP= 1.42D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-02-0.118D-01-0.595D-02 0.137D-01 0.230D+00 0.773D+00
 Coeff:      0.103D-02-0.118D-01-0.595D-02 0.137D-01 0.230D+00 0.773D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.26D-06 MaxDP=8.46D-04 DE=-2.92D-06 OVMax= 5.70D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.25D-06    CP:  9.66D-01  1.07D+00  1.12D+00  9.28D-01  1.03D+00
                    CP:  1.20D+00
 E= -2905.10573079914     Delta-E=       -0.000001634208 Rises=F Damp=F
 DIIS: error= 4.86D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10573079914     IErMin= 7 ErrMin= 4.86D-05
 ErrMax= 4.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 2.41D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.251D-03 0.121D-01-0.447D-01-0.104D+00-0.573D-01 0.407D+00
 Coeff-Com:  0.788D+00
 Coeff:     -0.251D-03 0.121D-01-0.447D-01-0.104D+00-0.573D-01 0.407D+00
 Coeff:      0.788D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.78D-06 MaxDP=5.64D-04 DE=-1.63D-06 OVMax= 6.34D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.08D-06    CP:  9.66D-01  1.07D+00  1.12D+00  9.32D-01  1.14D+00
                    CP:  1.39D+00  1.19D+00
 E= -2905.10573219430     Delta-E=       -0.000001395153 Rises=F Damp=F
 DIIS: error= 4.32D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10573219430     IErMin= 8 ErrMin= 4.32D-05
 ErrMax= 4.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-07 BMatP= 1.20D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.429D-03 0.574D-02 0.162D-03-0.104D-01-0.982D-01-0.293D+00
 Coeff-Com:  0.150D-01 0.138D+01
 Coeff:     -0.429D-03 0.574D-02 0.162D-03-0.104D-01-0.982D-01-0.293D+00
 Coeff:      0.150D-01 0.138D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.90D-06 MaxDP=7.49D-04 DE=-1.40D-06 OVMax= 1.00D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.26D-06    CP:  9.66D-01  1.08D+00  1.13D+00  9.18D-01  1.25D+00
                    CP:  1.61D+00  1.45D+00  2.25D+00
 E= -2905.10573385769     Delta-E=       -0.000001663389 Rises=F Damp=F
 DIIS: error= 3.41D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10573385769     IErMin= 9 ErrMin= 3.41D-05
 ErrMax= 3.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-07 BMatP= 6.13D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.275D-03-0.128D-01 0.467D-01 0.108D+00 0.617D-01-0.456D+00
 Coeff-Com: -0.781D+00 0.662D-01 0.197D+01
 Coeff:      0.275D-03-0.128D-01 0.467D-01 0.108D+00 0.617D-01-0.456D+00
 Coeff:     -0.781D+00 0.662D-01 0.197D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.46D-06 MaxDP=1.02D-03 DE=-1.66D-06 OVMax= 1.96D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.97D-06    CP:  9.66D-01  1.08D+00  1.13D+00  9.02D-01  1.34D+00
                    CP:  1.76D+00  2.14D+00  3.00D+00  2.24D+00
 E= -2905.10573599902     Delta-E=       -0.000002141331 Rises=F Damp=F
 DIIS: error= 1.92D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10573599902     IErMin=10 ErrMin= 1.92D-05
 ErrMax= 1.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 4.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.479D-03-0.109D-01 0.218D-01 0.591D-01 0.106D+00 0.259D-01
 Coeff-Com: -0.377D+00-0.104D+01 0.887D+00 0.133D+01
 Coeff:      0.479D-03-0.109D-01 0.218D-01 0.591D-01 0.106D+00 0.259D-01
 Coeff:     -0.377D+00-0.104D+01 0.887D+00 0.133D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.30D-06 MaxDP=1.02D-03 DE=-2.14D-06 OVMax= 1.92D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.21D-06    CP:  9.66D-01  1.08D+00  1.13D+00  8.98D-01  1.44D+00
                    CP:  1.84D+00  2.65D+00  3.00D+00  3.00D+00  2.27D+00
 E= -2905.10573691212     Delta-E=       -0.000000913104 Rises=F Damp=F
 DIIS: error= 5.22D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10573691212     IErMin=11 ErrMin= 5.22D-06
 ErrMax= 5.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 1.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.844D-04-0.466D-03-0.361D-02-0.537D-02 0.152D-01 0.109D+00
 Coeff-Com:  0.480D-01-0.303D+00-0.177D+00 0.387D+00 0.930D+00
 Coeff:      0.844D-04-0.466D-03-0.361D-02-0.537D-02 0.152D-01 0.109D+00
 Coeff:      0.480D-01-0.303D+00-0.177D+00 0.387D+00 0.930D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.01D-06 MaxDP=2.60D-04 DE=-9.13D-07 OVMax= 5.03D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.53D-07    CP:  9.66D-01  1.08D+00  1.13D+00  8.97D-01  1.46D+00
                    CP:  1.89D+00  2.73D+00  3.00D+00  3.00D+00  2.62D+00
                    CP:  1.35D+00
 E= -2905.10573697031     Delta-E=       -0.000000058192 Rises=F Damp=F
 DIIS: error= 2.69D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10573697031     IErMin=12 ErrMin= 2.69D-06
 ErrMax= 2.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-09 BMatP= 2.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.262D-04 0.130D-02-0.477D-02-0.109D-01-0.675D-02 0.481D-01
 Coeff-Com:  0.756D-01-0.879D-02-0.205D+00 0.115D-01 0.454D+00 0.645D+00
 Coeff:     -0.262D-04 0.130D-02-0.477D-02-0.109D-01-0.675D-02 0.481D-01
 Coeff:      0.756D-01-0.879D-02-0.205D+00 0.115D-01 0.454D+00 0.645D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.81D-07 MaxDP=4.89D-05 DE=-5.82D-08 OVMax= 8.32D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.74D-07    CP:  9.66D-01  1.08D+00  1.13D+00  8.97D-01  1.47D+00
                    CP:  1.89D+00  2.76D+00  3.00D+00  3.00D+00  2.67D+00
                    CP:  1.41D+00  1.09D+00
 E= -2905.10573697457     Delta-E=       -0.000000004258 Rises=F Damp=F
 DIIS: error= 2.73D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10573697457     IErMin=12 ErrMin= 2.69D-06
 ErrMax= 2.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 6.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.224D-04 0.518D-03-0.102D-02-0.290D-02-0.442D-02-0.180D-02
 Coeff-Com:  0.177D-01 0.440D-01-0.386D-01-0.565D-01 0.394D-02 0.214D+00
 Coeff-Com:  0.825D+00
 Coeff:     -0.224D-04 0.518D-03-0.102D-02-0.290D-02-0.442D-02-0.180D-02
 Coeff:      0.177D-01 0.440D-01-0.386D-01-0.565D-01 0.394D-02 0.214D+00
 Coeff:      0.825D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.96D-07 MaxDP=4.84D-05 DE=-4.26D-09 OVMax= 2.50D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.34D-07    CP:  9.66D-01  1.08D+00  1.13D+00  8.99D-01  1.47D+00
                    CP:  1.88D+00  2.77D+00  3.00D+00  3.00D+00  2.69D+00
                    CP:  1.41D+00  1.10D+00  1.34D+00
 E= -2905.10573697662     Delta-E=       -0.000000002045 Rises=F Damp=F
 DIIS: error= 2.53D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10573697662     IErMin=14 ErrMin= 2.53D-06
 ErrMax= 2.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 1.67D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-04-0.580D-03 0.212D-02 0.487D-02 0.281D-02-0.206D-01
 Coeff-Com: -0.353D-01 0.417D-02 0.927D-01-0.400D-02-0.209D+00-0.303D+00
 Coeff-Com:  0.282D-01 0.144D+01
 Coeff:      0.112D-04-0.580D-03 0.212D-02 0.487D-02 0.281D-02-0.206D-01
 Coeff:     -0.353D-01 0.417D-02 0.927D-01-0.400D-02-0.209D+00-0.303D+00
 Coeff:      0.282D-01 0.144D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.62D-07 MaxDP=1.76D-05 DE=-2.05D-09 OVMax= 5.03D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.11D-07    CP:  9.66D-01  1.08D+00  1.13D+00  8.98D-01  1.47D+00
                    CP:  1.89D+00  2.77D+00  3.00D+00  3.00D+00  2.69D+00
                    CP:  1.42D+00  1.17D+00  1.67D+00  1.29D+00
 E= -2905.10573697938     Delta-E=       -0.000000002759 Rises=F Damp=F
 DIIS: error= 1.99D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10573697938     IErMin=15 ErrMin= 1.99D-06
 ErrMax= 1.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-10 BMatP= 1.05D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.219D-04-0.558D-03 0.124D-02 0.336D-02 0.443D-02 0.108D-03
 Coeff-Com: -0.212D-01-0.411D-01 0.466D-01 0.531D-01-0.294D-01-0.242D+00
 Coeff-Com: -0.783D+00 0.152D+00 0.186D+01
 Coeff:      0.219D-04-0.558D-03 0.124D-02 0.336D-02 0.443D-02 0.108D-03
 Coeff:     -0.212D-01-0.411D-01 0.466D-01 0.531D-01-0.294D-01-0.242D+00
 Coeff:     -0.783D+00 0.152D+00 0.186D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.56D-07 MaxDP=3.39D-05 DE=-2.76D-09 OVMax= 8.77D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.87D-08    CP:  9.66D-01  1.08D+00  1.13D+00  8.99D-01  1.47D+00
                    CP:  1.89D+00  2.77D+00  3.00D+00  3.00D+00  2.71D+00
                    CP:  1.44D+00  1.25D+00  2.09D+00  1.83D+00  2.42D+00
 E= -2905.10573698250     Delta-E=       -0.000000003121 Rises=F Damp=F
 DIIS: error= 1.06D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10573698250     IErMin=16 ErrMin= 1.06D-06
 ErrMax= 1.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 6.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-05 0.212D-03-0.960D-03-0.210D-02-0.528D-03 0.122D-01
 Coeff-Com:  0.158D-01-0.140D-01-0.427D-01 0.167D-01 0.120D+00 0.120D+00
 Coeff-Com: -0.241D+00-0.890D+00 0.553D+00 0.135D+01
 Coeff:     -0.130D-05 0.212D-03-0.960D-03-0.210D-02-0.528D-03 0.122D-01
 Coeff:      0.158D-01-0.140D-01-0.427D-01 0.167D-01 0.120D+00 0.120D+00
 Coeff:     -0.241D+00-0.890D+00 0.553D+00 0.135D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.82D-07 MaxDP=2.12D-05 DE=-3.12D-09 OVMax= 7.24D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.34D-08    CP:  9.66D-01  1.08D+00  1.13D+00  8.98D-01  1.47D+00
                    CP:  1.88D+00  2.77D+00  3.00D+00  3.00D+00  2.72D+00
                    CP:  1.45D+00  1.29D+00  2.39D+00  2.14D+00  3.00D+00
                    CP:  1.75D+00
 E= -2905.10573698374     Delta-E=       -0.000000001240 Rises=F Damp=F
 DIIS: error= 2.80D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10573698374     IErMin=17 ErrMin= 2.80D-07
 ErrMax= 2.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-11 BMatP= 2.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.483D-05 0.189D-03-0.605D-03-0.143D-02-0.114D-02 0.437D-02
 Coeff-Com:  0.988D-02 0.332D-02-0.248D-01-0.427D-02 0.485D-01 0.911D-01
 Coeff-Com:  0.664D-01-0.348D+00-0.169D+00 0.490D+00 0.835D+00
 Coeff:     -0.483D-05 0.189D-03-0.605D-03-0.143D-02-0.114D-02 0.437D-02
 Coeff:      0.988D-02 0.332D-02-0.248D-01-0.427D-02 0.485D-01 0.911D-01
 Coeff:      0.664D-01-0.348D+00-0.169D+00 0.490D+00 0.835D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.84D-08 MaxDP=7.48D-06 DE=-1.24D-09 OVMax= 1.64D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.15D-08    CP:  9.66D-01  1.08D+00  1.13D+00  8.98D-01  1.47D+00
                    CP:  1.88D+00  2.77D+00  3.00D+00  3.00D+00  2.72D+00
                    CP:  1.45D+00  1.30D+00  2.42D+00  2.16D+00  3.00D+00
                    CP:  1.91D+00  1.41D+00
 E= -2905.10573698372     Delta-E=        0.000000000022 Rises=F Damp=F
 DIIS: error= 9.39D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2905.10573698374     IErMin=18 ErrMin= 9.39D-08
 ErrMax= 9.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-12 BMatP= 4.14D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.590D-06-0.163D-04 0.117D-03 0.238D-03-0.773D-04-0.221D-02
 Coeff-Com: -0.189D-02 0.421D-02 0.568D-02-0.516D-02-0.210D-01-0.110D-01
 Coeff-Com:  0.772D-01 0.163D+00-0.186D+00-0.256D+00 0.187D+00 0.105D+01
 Coeff:     -0.590D-06-0.163D-04 0.117D-03 0.238D-03-0.773D-04-0.221D-02
 Coeff:     -0.189D-02 0.421D-02 0.568D-02-0.516D-02-0.210D-01-0.110D-01
 Coeff:      0.772D-01 0.163D+00-0.186D+00-0.256D+00 0.187D+00 0.105D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.63D-08 MaxDP=4.76D-06 DE= 2.18D-11 OVMax= 5.09D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.37D-08    CP:  9.66D-01  1.08D+00  1.13D+00  8.99D-01  1.47D+00
                    CP:  1.88D+00  2.77D+00  3.00D+00  3.00D+00  2.72D+00
                    CP:  1.45D+00  1.30D+00  2.44D+00  2.20D+00  3.00D+00
                    CP:  2.01D+00  1.49D+00  1.44D+00
 E= -2905.10573698371     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 6.39D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2905.10573698374     IErMin=19 ErrMin= 6.39D-08
 ErrMax= 6.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 8.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.657D-06-0.319D-04 0.113D-03 0.256D-03 0.181D-03-0.988D-03
 Coeff-Com: -0.177D-02-0.520D-04 0.464D-02 0.847D-04-0.101D-01-0.163D-01
 Coeff-Com: -0.118D-02 0.764D-01 0.404D-02-0.111D+00-0.109D+00 0.138D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.657D-06-0.319D-04 0.113D-03 0.256D-03 0.181D-03-0.988D-03
 Coeff:     -0.177D-02-0.520D-04 0.464D-02 0.847D-04-0.101D-01-0.163D-01
 Coeff:     -0.118D-02 0.764D-01 0.404D-02-0.111D+00-0.109D+00 0.138D+00
 Coeff:      0.103D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.45D-09 MaxDP=1.25D-06 DE= 1.09D-11 OVMax= 9.27D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.79D-09    CP:  9.66D-01  1.08D+00  1.13D+00  8.99D-01  1.47D+00
                    CP:  1.89D+00  2.77D+00  3.00D+00  3.00D+00  2.72D+00
                    CP:  1.45D+00  1.30D+00  2.44D+00  2.20D+00  3.00D+00
                    CP:  2.01D+00  1.53D+00  1.54D+00  1.24D+00
 E= -2905.10573698380     Delta-E=       -0.000000000091 Rises=F Damp=F
 DIIS: error= 5.78D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10573698380     IErMin=20 ErrMin= 5.78D-08
 ErrMax= 5.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-13 BMatP= 1.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.256D-06-0.222D-05-0.444D-05-0.403D-05 0.393D-04 0.346D-03
 Coeff-Com:  0.355D-04-0.941D-03-0.385D-03 0.117D-02 0.291D-02-0.669D-03
 Coeff-Com: -0.177D-01-0.240D-01 0.439D-01 0.390D-01-0.632D-01-0.217D+00
 Coeff-Com:  0.187D+00 0.105D+01
 Coeff:      0.256D-06-0.222D-05-0.444D-05-0.403D-05 0.393D-04 0.346D-03
 Coeff:      0.355D-04-0.941D-03-0.385D-03 0.117D-02 0.291D-02-0.669D-03
 Coeff:     -0.177D-01-0.240D-01 0.439D-01 0.390D-01-0.632D-01-0.217D+00
 Coeff:      0.187D+00 0.105D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.53D-09 MaxDP=1.04D-06 DE=-9.09D-11 OVMax= 8.83D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10573698392     Delta-E=       -0.000000000125 Rises=F Damp=F
 DIIS: error= 5.01D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10573698392     IErMin=20 ErrMin= 5.01D-08
 ErrMax= 5.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-13 BMatP= 8.99D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-04-0.422D-04-0.941D-04-0.581D-04 0.397D-03 0.668D-03
 Coeff-Com: -0.886D-04-0.175D-02 0.443D-04 0.403D-02 0.639D-02 0.554D-03
 Coeff-Com: -0.314D-01-0.210D-02 0.471D-01 0.484D-01-0.563D-01-0.459D+00
 Coeff-Com: -0.347D-01 0.148D+01
 Coeff:      0.101D-04-0.422D-04-0.941D-04-0.581D-04 0.397D-03 0.668D-03
 Coeff:     -0.886D-04-0.175D-02 0.443D-04 0.403D-02 0.639D-02 0.554D-03
 Coeff:     -0.314D-01-0.210D-02 0.471D-01 0.484D-01-0.563D-01-0.459D+00
 Coeff:     -0.347D-01 0.148D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.02D-08 MaxDP=2.04D-06 DE=-1.25D-10 OVMax= 1.20D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.95D-09    CP:  1.00D+00
 E= -2905.10573698389     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 3.97D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10573698392     IErMin=20 ErrMin= 3.97D-08
 ErrMax= 3.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-13 BMatP= 5.62D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.587D-05 0.660D-05-0.825D-05-0.318D-03 0.168D-04 0.634D-03
 Coeff-Com:  0.410D-03-0.895D-03-0.247D-02 0.199D-03 0.140D-01 0.219D-01
 Coeff-Com: -0.356D-01-0.357D-01 0.481D-01 0.186D+00-0.106D+00-0.903D+00
 Coeff-Com: -0.224D+00 0.204D+01
 Coeff:      0.587D-05 0.660D-05-0.825D-05-0.318D-03 0.168D-04 0.634D-03
 Coeff:      0.410D-03-0.895D-03-0.247D-02 0.199D-03 0.140D-01 0.219D-01
 Coeff:     -0.356D-01-0.357D-01 0.481D-01 0.186D+00-0.106D+00-0.903D+00
 Coeff:     -0.224D+00 0.204D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.57D-09 MaxDP=1.19D-06 DE= 3.64D-11 OVMax= 1.97D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.19D-09    CP:  1.00D+00  1.51D+00
 E= -2905.10573698389     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 2.28D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10573698392     IErMin=20 ErrMin= 2.28D-08
 ErrMax= 2.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-13 BMatP= 3.44D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.326D-05-0.165D-04 0.501D-04-0.916D-04-0.145D-04 0.104D-03
 Coeff-Com:  0.870D-04-0.247D-03-0.107D-02-0.213D-02 0.453D-02 0.540D-02
 Coeff-Com: -0.849D-02-0.229D-01-0.752D-02 0.201D+00 0.132D+00-0.648D+00
 Coeff-Com: -0.306D+00 0.165D+01
 Coeff:      0.326D-05-0.165D-04 0.501D-04-0.916D-04-0.145D-04 0.104D-03
 Coeff:      0.870D-04-0.247D-03-0.107D-02-0.213D-02 0.453D-02 0.540D-02
 Coeff:     -0.849D-02-0.229D-01-0.752D-02 0.201D+00 0.132D+00-0.648D+00
 Coeff:     -0.306D+00 0.165D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.41D-09 MaxDP=7.60D-07 DE=-9.09D-13 OVMax= 1.47D-06

 Error on total polarization charges =  0.01721
 SCF Done:  E(UBHandHLYP) =  -2905.10573698     A.U. after   23 cycles
            NFock= 23  Conv=0.64D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.900720316599D+03 PE=-1.117433317642D+04 EE= 3.218496314999D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Sun Jul 25 04:34:57 2021, MaxMem=  4294967296 cpu:     10460.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10491245D+03


 **** Warning!!: The largest beta MO coefficient is  0.10301103D+03

 Leave Link  801 at Sun Jul 25 04:34:57 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sun Jul 25 04:35:00 2021, MaxMem=  4294967296 cpu:        47.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Jul 25 04:35:00 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Jul 25 04:49:25 2021, MaxMem=  4294967296 cpu:     13691.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 2.71D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.46D+01 5.06D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.30D-01 1.61D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.56D-03 7.58D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.51D-05 6.45D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.49D-07 5.07D-05.
    106 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.84D-09 3.97D-06.
     34 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.46D-11 3.87D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.31D-13 4.44D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.37D-15 4.81D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.88D-15 3.09D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 2.93D-15 2.95D-09.
      1 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 7.96D-16 1.54D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   873 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.07 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Jul 25 06:15:51 2021, MaxMem=  4294967296 cpu:     82222.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Sun Jul 25 06:16:10 2021, MaxMem=  4294967296 cpu:       297.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Jul 25 06:16:11 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Jul 25 06:25:58 2021, MaxMem=  4294967296 cpu:      9367.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.78538913D-01-3.22111613D+00 3.97847132D-01
 Polarizability= 2.41310629D+02-4.70749707D+00 2.16926065D+02
                -6.62610231D+00-2.21632845D+00 1.92973686D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000007783   -0.000014934   -0.000011634
      2        6           0.000019870    0.000002648   -0.000007217
      3        6           0.000000065    0.000003067   -0.000005893
      4        1           0.000000147    0.000001736   -0.000009487
      5        1           0.000002258    0.000006490   -0.000008651
      6        1           0.000000196    0.000004695   -0.000005386
      7        6          -0.000012326    0.000006169    0.000011803
      8        1          -0.000013196   -0.000013949   -0.000014855
      9        1          -0.000006889   -0.000002839   -0.000006654
     10        1          -0.000002194    0.000007448   -0.000005545
     11        6           0.000102492   -0.000021704   -0.000116686
     12        8          -0.000252275    0.000025500    0.000008356
     13        7           0.000059462    0.000078047   -0.000058976
     14        1          -0.000012941    0.000015729    0.000001226
     15        1          -0.000046004   -0.000019661    0.000105211
     16       29          -0.000113010    0.000077559   -0.000061780
     17        1           0.000054583   -0.000004562   -0.000008368
     18        1           0.000070917    0.000058812   -0.000007476
     19        1           0.000007656    0.000040018   -0.000015747
     20        6           0.000016199   -0.000034934    0.000014784
     21        6           0.000018161   -0.000034364    0.000035976
     22        1          -0.000012595   -0.000007905   -0.000014972
     23        6          -0.000003883    0.000032279    0.000002036
     24        1          -0.000005544    0.000001243   -0.000006632
     25        8           0.000045439    0.000022823   -0.000050695
     26        6          -0.000005280    0.000140849    0.000014525
     27        1          -0.000029863    0.000003023   -0.000008749
     28        7           0.000014572    0.000000768   -0.000087775
     29        6           0.000015425   -0.000278403   -0.000066391
     30        8           0.000112039   -0.000057021    0.000141134
     31        1           0.000019794   -0.000026833    0.000091325
     32        1           0.000013415   -0.000011177    0.000016949
     33       17           0.000045970   -0.000047193    0.000096370
     34        1          -0.000002318    0.000012257   -0.000015893
     35        1          -0.000005810    0.000000515    0.000009029
     36        8          -0.000019490    0.000010559   -0.000004418
     37        1           0.000010373    0.000001330    0.000000003
     38        1          -0.000001597    0.000082329   -0.000040723
     39        1          -0.000000794   -0.000034281   -0.000009548
     40        1          -0.000075241   -0.000026136    0.000101426
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000278403 RMS     0.000055054
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Jul 25 06:25:59 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000431678 RMS     0.000095589
 Search for a local minimum.
 Step number  18 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .95589D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -8.77D-05 DEPred=-1.57D-04 R= 5.57D-01
 TightC=F SS=  1.41D+00  RLast= 3.13D-01 DXNew= 7.1352D-01 9.3896D-01
 Trust test= 5.57D-01 RLast= 3.13D-01 DXMaxT set to 7.14D-01
 ITU=  1  0 -1  0  0  1 -1  1  0  0  1  1  0 -1  1  1 -1  0
     Eigenvalues ---    0.00017   0.00086   0.00124   0.00168   0.00193
     Eigenvalues ---    0.00266   0.00277   0.00353   0.00368   0.00690
     Eigenvalues ---    0.01007   0.01227   0.01862   0.01926   0.02041
     Eigenvalues ---    0.02391   0.03561   0.03688   0.03759   0.03807
     Eigenvalues ---    0.03854   0.04036   0.04209   0.04382   0.04475
     Eigenvalues ---    0.04569   0.04683   0.04742   0.04775   0.04809
     Eigenvalues ---    0.04835   0.04857   0.04893   0.04916   0.05005
     Eigenvalues ---    0.05085   0.05136   0.05253   0.05551   0.05881
     Eigenvalues ---    0.05933   0.06185   0.06416   0.06811   0.07963
     Eigenvalues ---    0.08754   0.09468   0.09858   0.11187   0.11562
     Eigenvalues ---    0.12633   0.12696   0.12953   0.13138   0.13563
     Eigenvalues ---    0.13812   0.13971   0.14705   0.14986   0.15239
     Eigenvalues ---    0.15548   0.15926   0.16006   0.16109   0.17027
     Eigenvalues ---    0.18664   0.19003   0.19270   0.19713   0.20161
     Eigenvalues ---    0.20462   0.21792   0.25411   0.25775   0.25888
     Eigenvalues ---    0.27149   0.28722   0.30202   0.30527   0.31570
     Eigenvalues ---    0.31985   0.32724   0.34250   0.34525   0.34866
     Eigenvalues ---    0.34917   0.34945   0.35014   0.35058   0.35194
     Eigenvalues ---    0.35297   0.35498   0.35650   0.35717   0.35802
     Eigenvalues ---    0.36162   0.36296   0.36364   0.36540   0.38189
     Eigenvalues ---    0.39495   0.42966   0.46694   0.46896   0.47615
     Eigenvalues ---    0.47835   0.48517   0.51748   0.55031   0.55289
     Eigenvalues ---    0.73511   0.85576   0.88821   1.41923
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17
 RFO step:  Lambda=-1.01543608D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  8.77D-05 SmlDif=  1.00D-05
 RMS Error=  0.1335191075D-02 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.64321    0.35679
 Iteration  1 RMS(Cart)=  0.05348331 RMS(Int)=  0.00048089
 Iteration  2 RMS(Cart)=  0.00121840 RMS(Int)=  0.00001926
 Iteration  3 RMS(Cart)=  0.00000047 RMS(Int)=  0.00001926
 ITry= 1 IFail=0 DXMaxC= 1.86D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91622   0.00001  -0.00007  -0.00020  -0.00027   2.91595
    R2        2.86328   0.00000  -0.00038   0.00033  -0.00005   2.86323
    R3        2.78583   0.00022  -0.00011   0.00074   0.00063   2.78646
    R4        2.05324   0.00001   0.00007   0.00010   0.00017   2.05341
    R5        2.88133   0.00001  -0.00009   0.00016   0.00007   2.88140
    R6        2.88298   0.00000   0.00023  -0.00025  -0.00002   2.88296
    R7        2.05597  -0.00002  -0.00011  -0.00002  -0.00013   2.05584
    R8        2.05255   0.00000  -0.00001   0.00000   0.00000   2.05254
    R9        2.05115  -0.00001  -0.00001  -0.00003  -0.00004   2.05111
   R10        2.04687   0.00001   0.00001   0.00001   0.00002   2.04690
   R11        2.05372  -0.00001   0.00010  -0.00010   0.00000   2.05372
   R12        2.05272   0.00001  -0.00003  -0.00004  -0.00007   2.05264
   R13        2.04987   0.00000  -0.00002   0.00002   0.00000   2.04987
   R14        2.28101  -0.00025   0.00017   0.00007   0.00023   2.28124
   R15        2.47088   0.00001  -0.00027  -0.00030  -0.00058   2.47030
   R16        1.90540   0.00000   0.00007  -0.00003   0.00004   1.90544
   R17        1.90955  -0.00006   0.00005  -0.00008  -0.00004   1.90952
   R18        3.82589   0.00012  -0.00126  -0.00013  -0.00138   3.82450
   R19        3.83115   0.00018  -0.00046  -0.00129  -0.00175   3.82940
   R20        4.31818   0.00005   0.00147   0.00051   0.00198   4.32016
   R21        2.05718   0.00001  -0.00022   0.00007  -0.00015   2.05703
   R22        2.04874  -0.00003  -0.00006   0.00008   0.00002   2.04877
   R23        2.05477   0.00003   0.00024   0.00003   0.00027   2.05503
   R24        2.88633   0.00005   0.00019  -0.00027  -0.00008   2.88625
   R25        2.04945  -0.00003  -0.00002  -0.00002  -0.00004   2.04941
   R26        2.88647   0.00001   0.00013  -0.00004   0.00010   2.88657
   R27        2.92069   0.00013  -0.00112  -0.00068  -0.00180   2.91889
   R28        2.05524   0.00001   0.00002  -0.00003  -0.00001   2.05523
   R29        2.04202   0.00000   0.00006   0.00031   0.00037   2.04238
   R30        2.05022   0.00001   0.00001   0.00005   0.00006   2.05027
   R31        2.44919   0.00001  -0.00018   0.00012  -0.00007   2.44912
   R32        1.81673  -0.00002   0.00005   0.00001   0.00005   1.81678
   R33        2.78553   0.00013   0.00005  -0.00048  -0.00043   2.78510
   R34        2.86310   0.00017   0.00039   0.00087   0.00127   2.86436
   R35        2.05681   0.00009   0.00012   0.00031   0.00043   2.05725
   R36        1.90845   0.00001  -0.00004   0.00045   0.00041   1.90886
   R37        1.90416  -0.00001   0.00008  -0.00005   0.00004   1.90419
   R38        2.29864  -0.00003   0.00010  -0.00019  -0.00008   2.29856
   R39        1.81485   0.00000   0.00003   0.00005   0.00008   1.81492
    A1        2.02222  -0.00023  -0.00051   0.00047  -0.00005   2.02217
    A2        1.96067   0.00007  -0.00028   0.00143   0.00115   1.96182
    A3        1.89505   0.00003   0.00087  -0.00111  -0.00024   1.89481
    A4        1.88081   0.00021  -0.00006   0.00025   0.00019   1.88100
    A5        1.82955   0.00001  -0.00040  -0.00032  -0.00072   1.82883
    A6        1.86512  -0.00010   0.00046  -0.00097  -0.00051   1.86460
    A7        1.97298  -0.00005   0.00000  -0.00087  -0.00087   1.97212
    A8        1.96845   0.00007  -0.00024   0.00065   0.00040   1.96885
    A9        1.81228   0.00001  -0.00001   0.00030   0.00029   1.81257
   A10        1.94855  -0.00004   0.00017  -0.00005   0.00012   1.94867
   A11        1.86631   0.00002   0.00008  -0.00014  -0.00006   1.86625
   A12        1.88489   0.00000   0.00000   0.00015   0.00014   1.88503
   A13        1.94125   0.00000  -0.00018  -0.00003  -0.00021   1.94105
   A14        1.90812   0.00001   0.00008   0.00005   0.00013   1.90825
   A15        1.95269   0.00000   0.00003   0.00003   0.00006   1.95275
   A16        1.88213   0.00000   0.00005  -0.00002   0.00003   1.88216
   A17        1.89112   0.00000   0.00008  -0.00002   0.00005   1.89117
   A18        1.88640   0.00000  -0.00005  -0.00001  -0.00007   1.88633
   A19        1.96699   0.00004   0.00003   0.00003   0.00007   1.96705
   A20        1.94245  -0.00001   0.00010  -0.00003   0.00007   1.94252
   A21        1.91604   0.00000  -0.00005  -0.00013  -0.00018   1.91586
   A22        1.88663   0.00000  -0.00011   0.00021   0.00010   1.88673
   A23        1.86914  -0.00001   0.00003   0.00009   0.00012   1.86926
   A24        1.87907  -0.00001  -0.00001  -0.00018  -0.00018   1.87889
   A25        2.14788   0.00008   0.00001  -0.00071  -0.00070   2.14717
   A26        1.99211  -0.00004   0.00009   0.00071   0.00081   1.99291
   A27        2.14251  -0.00005  -0.00011  -0.00005  -0.00016   2.14235
   A28        1.90220  -0.00009   0.00082  -0.00144  -0.00057   1.90162
   A29        1.92293  -0.00002  -0.00092   0.00141   0.00050   1.92343
   A30        1.98694   0.00028   0.00105  -0.00306  -0.00198   1.98496
   A31        1.85616  -0.00001  -0.00082  -0.00022  -0.00108   1.85508
   A32        1.92488  -0.00010   0.00232  -0.00485  -0.00254   1.92233
   A33        1.86615  -0.00007  -0.00267   0.00849   0.00580   1.87195
   A34        1.66381  -0.00001   0.00269  -0.00370  -0.00102   1.66279
   A35        1.66585  -0.00012   0.00191  -0.00003   0.00187   1.66772
   A36        1.89145  -0.00004  -0.00023   0.00028   0.00005   1.89151
   A37        1.97564   0.00011   0.00011  -0.00019  -0.00007   1.97557
   A38        1.86972  -0.00004   0.00013   0.00007   0.00020   1.86992
   A39        1.93931   0.00000  -0.00022   0.00032   0.00010   1.93942
   A40        1.87961  -0.00001  -0.00009  -0.00046  -0.00055   1.87905
   A41        1.90451  -0.00004   0.00030  -0.00005   0.00024   1.90476
   A42        1.88936  -0.00001   0.00065  -0.00001   0.00064   1.89000
   A43        1.90281   0.00003   0.00015   0.00042   0.00057   1.90338
   A44        1.88332   0.00001   0.00103  -0.00024   0.00079   1.88412
   A45        1.90292  -0.00008  -0.00031   0.00075   0.00044   1.90336
   A46        1.93439   0.00013  -0.00099   0.00168   0.00069   1.93508
   A47        1.94980  -0.00008  -0.00047  -0.00256  -0.00303   1.94677
   A48        1.92501   0.00001   0.00012  -0.00075  -0.00063   1.92438
   A49        1.97027   0.00001  -0.00004  -0.00038  -0.00041   1.96986
   A50        1.90811  -0.00001   0.00008   0.00100   0.00107   1.90918
   A51        1.89237  -0.00001  -0.00003  -0.00022  -0.00025   1.89212
   A52        1.87963   0.00001  -0.00007   0.00039   0.00031   1.87995
   A53        1.88591   0.00000  -0.00006   0.00000  -0.00005   1.88586
   A54        1.92799  -0.00006   0.00009  -0.00007   0.00002   1.92801
   A55        2.00308   0.00024   0.00056   0.00189   0.00246   2.00554
   A56        2.01626  -0.00026   0.00381  -0.00168   0.00214   2.01840
   A57        1.89206  -0.00008  -0.00140   0.00102  -0.00039   1.89167
   A58        1.84470  -0.00003  -0.00064  -0.00242  -0.00305   1.84165
   A59        1.86725  -0.00007  -0.00105  -0.00018  -0.00123   1.86602
   A60        1.82749   0.00022  -0.00181   0.00143  -0.00039   1.82710
   A61        1.97953   0.00029  -0.00196  -0.00431  -0.00622   1.97331
   A62        1.84339   0.00014   0.00414   0.00180   0.00590   1.84929
   A63        1.92924  -0.00037  -0.00081   0.00154   0.00070   1.92994
   A64        1.92874  -0.00026   0.00096  -0.00204  -0.00100   1.92774
   A65        1.92740   0.00013  -0.00182   0.00248   0.00070   1.92810
   A66        1.84945   0.00005  -0.00016   0.00077   0.00054   1.84999
   A67        2.03240  -0.00001   0.00118   0.00021   0.00139   2.03379
   A68        2.12828   0.00004   0.00045   0.00115   0.00160   2.12988
   A69        2.12196  -0.00003  -0.00165  -0.00127  -0.00292   2.11905
   A70        1.91871  -0.00002   0.00037  -0.00013   0.00024   1.91895
   A71        3.32966  -0.00013   0.00459  -0.00373   0.00085   3.33051
   A72        3.13294   0.00043   0.00701   0.00623   0.01322   3.14617
    D1       -1.35649   0.00009  -0.00192  -0.00159  -0.00350  -1.35999
    D2        0.87468   0.00005  -0.00188  -0.00185  -0.00373   0.87094
    D3        2.91063   0.00009  -0.00201  -0.00118  -0.00319   2.90743
    D4        2.75456  -0.00008  -0.00117  -0.00356  -0.00473   2.74983
    D5       -1.29746  -0.00012  -0.00114  -0.00383  -0.00496  -1.30243
    D6        0.73849  -0.00008  -0.00126  -0.00316  -0.00442   0.73406
    D7        0.69562  -0.00002  -0.00213  -0.00250  -0.00463   0.69099
    D8        2.92679  -0.00005  -0.00209  -0.00277  -0.00486   2.92193
    D9       -1.32045  -0.00002  -0.00222  -0.00210  -0.00432  -1.32477
   D10       -2.36951  -0.00008  -0.00100  -0.00639  -0.00739  -2.37690
   D11        0.81110  -0.00005  -0.00082  -0.00498  -0.00580   0.80531
   D12       -0.15667   0.00002  -0.00182  -0.00390  -0.00572  -0.16239
   D13        3.02394   0.00006  -0.00164  -0.00248  -0.00413   3.01982
   D14        1.82553   0.00000  -0.00152  -0.00504  -0.00655   1.81897
   D15       -1.27705   0.00004  -0.00133  -0.00363  -0.00496  -1.28201
   D16       -1.37133  -0.00001   0.00134  -0.00599  -0.00464  -1.37597
   D17        0.65908  -0.00009   0.00030  -0.00629  -0.00600   0.65308
   D18        2.75514  -0.00001  -0.00308   0.00358   0.00049   2.75563
   D19        2.66352   0.00007   0.00226  -0.00786  -0.00559   2.65793
   D20       -1.58926  -0.00001   0.00122  -0.00816  -0.00694  -1.59620
   D21        0.50680   0.00007  -0.00215   0.00171  -0.00045   0.50634
   D22        0.70524   0.00001   0.00253  -0.00715  -0.00461   0.70063
   D23        2.73565  -0.00008   0.00150  -0.00745  -0.00596   2.72969
   D24       -1.45148   0.00001  -0.00188   0.00242   0.00053  -1.45095
   D25       -0.90148   0.00001  -0.00231  -0.00156  -0.00387  -0.90536
   D26       -2.97804   0.00000  -0.00231  -0.00155  -0.00386  -2.98190
   D27        1.21615   0.00000  -0.00232  -0.00159  -0.00391   1.21225
   D28        3.14019  -0.00001  -0.00213  -0.00167  -0.00380   3.13639
   D29        1.06364  -0.00001  -0.00213  -0.00166  -0.00379   1.05985
   D30       -1.02536  -0.00001  -0.00214  -0.00170  -0.00384  -1.02919
   D31        1.08209   0.00000  -0.00227  -0.00174  -0.00401   1.07808
   D32       -0.99446   0.00000  -0.00227  -0.00173  -0.00400  -0.99846
   D33       -3.08346   0.00000  -0.00228  -0.00176  -0.00404  -3.08750
   D34        0.92168   0.00003  -0.00167   0.00184   0.00017   0.92185
   D35       -1.20114   0.00002  -0.00163   0.00157  -0.00005  -1.20119
   D36        3.00347   0.00004  -0.00165   0.00189   0.00024   3.00371
   D37       -3.11758  -0.00001  -0.00172   0.00115  -0.00057  -3.11816
   D38        1.04279  -0.00002  -0.00168   0.00088  -0.00080   1.04198
   D39       -1.03580   0.00000  -0.00170   0.00120  -0.00050  -1.03630
   D40       -1.07066  -0.00001  -0.00153   0.00104  -0.00049  -1.07115
   D41        3.08971  -0.00002  -0.00149   0.00077  -0.00072   3.08899
   D42        1.01113   0.00000  -0.00151   0.00109  -0.00042   1.01071
   D43        3.09535  -0.00003   0.00077  -0.00227  -0.00151   3.09385
   D44       -0.00736   0.00001   0.00095  -0.00085   0.00010  -0.00726
   D45        1.34317   0.00003   0.00332   0.01907   0.02244   1.36560
   D46       -0.80119   0.00002  -0.00033   0.02689   0.02655  -0.77464
   D47       -2.81225   0.00013   0.00094   0.02494   0.02594  -2.78632
   D48       -1.73424  -0.00006  -0.01685   0.03705   0.02014  -1.71410
   D49        2.46217  -0.00011  -0.02153   0.03983   0.01833   2.48051
   D50        0.41341  -0.00004  -0.02536   0.03805   0.01261   0.42602
   D51        2.33397   0.00000  -0.02189   0.04825   0.02638   2.36036
   D52        0.24721  -0.00005  -0.02656   0.05103   0.02458   0.27178
   D53       -1.80156   0.00003  -0.03039   0.04925   0.01885  -1.78271
   D54        0.34523  -0.00002  -0.02147   0.04244   0.02091   0.36614
   D55       -1.74153  -0.00007  -0.02615   0.04522   0.01910  -1.72243
   D56        2.49289   0.00001  -0.02998   0.04344   0.01337   2.50626
   D57       -3.11657  -0.00018  -0.02361   0.01838  -0.00519  -3.12176
   D58        1.05187  -0.00012  -0.02645   0.02223  -0.00424   1.04763
   D59       -0.94107  -0.00008  -0.02811   0.01963  -0.00839  -0.94947
   D60       -0.94362  -0.00002   0.00133   0.00330   0.00463  -0.93898
   D61       -3.01142   0.00000   0.00096   0.00238   0.00334  -3.00808
   D62        1.11861   0.00007   0.00241   0.00398   0.00639   1.12500
   D63       -3.07663  -0.00005   0.00171   0.00283   0.00454  -3.07209
   D64        1.13875  -0.00003   0.00134   0.00191   0.00324   1.14200
   D65       -1.01440   0.00003   0.00279   0.00351   0.00630  -1.00811
   D66        1.13659  -0.00002   0.00176   0.00324   0.00500   1.14159
   D67       -0.93121   0.00000   0.00139   0.00232   0.00371  -0.92750
   D68       -3.08437   0.00006   0.00284   0.00392   0.00676  -3.07761
   D69       -3.11689   0.00000   0.00204   0.00732   0.00936  -3.10753
   D70        1.04641   0.00001   0.00202   0.00840   0.01043   1.05684
   D71       -1.05327   0.00001   0.00207   0.00795   0.01002  -1.04325
   D72       -1.05754  -0.00004   0.00273   0.00798   0.01071  -1.04683
   D73        3.10577  -0.00003   0.00271   0.00906   0.01177   3.11754
   D74        1.00609  -0.00003   0.00276   0.00861   0.01137   1.01746
   D75        1.08641   0.00002   0.00095   0.00892   0.00987   1.09628
   D76       -1.03347   0.00003   0.00093   0.01001   0.01094  -1.02253
   D77       -3.13315   0.00003   0.00098   0.00955   0.01053  -3.12261
   D78        1.36922   0.00000  -0.00108   0.01021   0.00913   1.37836
   D79       -0.78443   0.00005  -0.00401   0.01342   0.00941  -0.77502
   D80       -2.82806   0.00000  -0.00306   0.01193   0.00886  -2.81920
   D81       -0.69667  -0.00007  -0.00192   0.00941   0.00748  -0.68919
   D82       -2.85033  -0.00001  -0.00486   0.01261   0.00776  -2.84257
   D83        1.38923  -0.00007  -0.00391   0.01112   0.00721   1.39643
   D84       -2.82259  -0.00001  -0.00051   0.00904   0.00853  -2.81406
   D85        1.30694   0.00005  -0.00344   0.01225   0.00881   1.31576
   D86       -0.73669  -0.00001  -0.00250   0.01075   0.00826  -0.72843
   D87       -3.09482  -0.00013   0.00001  -0.00343  -0.00342  -3.09823
   D88        0.01194   0.00000  -0.00029  -0.00066  -0.00095   0.01099
   D89       -2.66189  -0.00022  -0.01724  -0.02862  -0.04586  -2.70775
   D90       -0.59583  -0.00004  -0.01258  -0.03058  -0.04315  -0.63898
   D91        1.44481  -0.00005  -0.01330  -0.02936  -0.04267   1.40214
   D92       -0.41911  -0.00042  -0.01231  -0.03143  -0.04374  -0.46286
   D93        1.64695  -0.00023  -0.00765  -0.03339  -0.04103   1.60592
   D94       -2.59560  -0.00025  -0.00837  -0.03217  -0.04055  -2.63615
   D95        1.52163  -0.00021  -0.01506  -0.03095  -0.04602   1.47561
   D96       -2.69549  -0.00003  -0.01041  -0.03291  -0.04331  -2.73880
   D97       -0.65486  -0.00005  -0.01113  -0.03170  -0.04283  -0.69768
   D98       -0.67837   0.00009   0.02361   0.02297   0.04657  -0.63180
   D99        2.49792  -0.00005   0.02387   0.02016   0.04402   2.54195
   D100      -2.91331  -0.00001   0.02058   0.02368   0.04427  -2.86904
   D101       0.26299  -0.00015   0.02084   0.02088   0.04172   0.30471
   D102       1.40119  -0.00001   0.02276   0.02427   0.04703   1.44822
   D103      -1.70570  -0.00015   0.02301   0.02146   0.04448  -1.66122
         Item               Value     Threshold  Converged?
 Maximum Force            0.000432     0.000450     YES
 RMS     Force            0.000096     0.000300     YES
 Maximum Displacement     0.185546     0.001800     NO 
 RMS     Displacement     0.053594     0.001200     NO 
 Predicted change in Energy=-4.743921D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Jul 25 06:25:59 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.891582   -0.238094    0.455432
      2          6           0       -4.037872   -0.980424   -0.262886
      3          6           0       -5.358971   -0.220315   -0.219692
      4          1           0       -5.613856    0.067358    0.796190
      5          1           0       -6.153197   -0.858580   -0.593744
      6          1           0       -5.330488    0.673790   -0.830449
      7          6           0       -3.673751   -1.395862   -1.684952
      8          1           0       -2.745820   -1.959563   -1.732678
      9          1           0       -3.577568   -0.531738   -2.336025
     10          1           0       -4.453530   -2.029986   -2.092997
     11          6           0       -2.262830    0.907224   -0.311785
     12          8           0       -1.070066    1.084025   -0.369629
     13          7           0       -1.808917   -1.147209    0.874465
     14          1           0       -2.089696   -1.624395    1.717172
     15          1           0       -1.665783   -1.864254    0.177030
     16         29           0       -0.031611   -0.221336    1.157081
     17          1           0        4.411096   -0.651346    0.423375
     18          1           0        4.230072    1.345971    1.870350
     19          1           0        4.198006    2.390687    0.452999
     20          6           0        4.553545    1.438507    0.839716
     21          6           0        4.092257    0.279694   -0.041830
     22          1           0        4.473902    1.344489   -1.882250
     23          6           0        4.752398    0.403323   -1.413765
     24          1           0        4.485614   -0.402854   -2.082342
     25          8           0        2.624543   -1.688207   -1.553636
     26          6           0        2.551955    0.252807   -0.153943
     27          1           0        5.637558    1.470284    0.846615
     28          7           0        1.833187    0.569159    1.093217
     29          6           0        1.952799   -1.048766   -0.648348
     30          8           0        0.880062   -1.449125   -0.237928
     31          1           0        2.149251   -2.476649   -1.830670
     32          1           0        5.830955    0.399574   -1.296139
     33         17           0       -0.566258    0.638376    3.206825
     34          1           0       -4.173013   -1.884278    0.327298
     35          1           0       -3.287246    0.217607    1.359048
     36          8           0       -3.125501    1.717107   -0.867423
     37          1           0       -2.664602    2.440548   -1.299399
     38          1           0        2.248362    0.994017   -0.891231
     39          1           0        2.323780    0.188038    1.889723
     40          1           0        1.800525    1.565816    1.238055
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543054   0.000000
     3  C    2.558147   1.524773   0.000000
     4  H    2.760470   2.168689   1.086158   0.000000
     5  H    3.481940   2.144507   1.085400   1.755041   0.000000
     6  H    2.904011   2.174719   1.083171   1.758980   1.755288
     7  C    2.556063   1.525596   2.523661   3.472907   2.761712
     8  H    2.787925   2.188241   3.484633   4.327726   3.757599
     9  H    2.889469   2.170507   2.783746   3.783669   3.126697
    10  H    3.484974   2.150269   2.757536   3.754012   2.551238
    11  C    1.515158   2.591598   3.296349   3.627996   4.281649
    12  O    2.397216   3.616797   4.485364   4.799872   5.446298
    13  N    1.474531   2.507913   3.828733   3.994854   4.594748
    14  H    2.038833   2.851442   4.051054   4.016209   4.736966
    15  H    2.055355   2.569337   4.061965   4.438667   4.662870
    16  Cu   2.944830   4.317714   5.502387   5.601343   6.398850
    17  H    7.314432   8.483178   9.800690  10.057593  10.615166
    18  H    7.431636   8.849956   9.938373   9.984567  10.896975
    19  H    7.561267   8.927854   9.930038  10.089018  10.899579
    20  C    7.641242   8.993298  10.106038  10.259531  11.043810
    21  C    7.020639   8.230174   9.466116   9.744536  10.323255
    22  H    7.887946   8.970946  10.094459  10.515130  10.929272
    23  C    7.895298   8.972632  10.200711  10.604527  11.008943
    24  H    7.803234   8.734634  10.020910  10.512200  10.752112
    25  O    6.047050   6.823105   8.226214   8.744993   8.868956
    26  C    5.499492   6.705114   7.925334   8.222993   8.786824
    27  H    8.707342  10.042456  11.176707  11.338653  12.104550
    28  N    4.835480   6.221701   7.353511   7.469837   8.286531
    29  C    5.034238   6.003449   7.371029   7.783746   8.108411
    30  O    4.021522   4.940282   6.358918   6.748340   7.066971
    31  H    5.970543   6.555695   8.003730   8.581270   8.548612
    32  H    8.919488  10.018271  11.258660  11.639239  12.070468
    33  Cl   3.707492   5.168319   5.953861   5.622763   6.920917
    34  H    2.090073   1.087903   2.115293   2.470783   2.412779
    35  H    1.086617   2.151602   2.641257   2.398436   3.631150
    36  O    2.372230   2.911110   3.026805   3.417776   3.984471
    37  H    3.210308   3.829267   3.937713   4.326849   4.853091
    38  H    5.454414   6.618911   7.732858   8.094477   8.608531
    39  H    5.425751   6.816865   7.977533   8.013516   8.895063
    40  H    5.087481   6.543932   7.521547   7.577181   8.514392
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785392   0.000000
     8  H    3.798561   1.086781   0.000000
     9  H    2.606296   1.086213   1.759124   0.000000
    10  H    3.110222   1.084744   1.746730   1.752461   0.000000
    11  C    3.119940   3.029933   3.235844   2.810106   4.074198
    12  O    4.304862   3.828720   3.732222   3.572810   4.910692
    13  N    4.315580   3.176484   2.887023   3.716743   4.071745
    14  H    4.719614   3.759775   3.527648   4.453770   4.502178
    15  H    4.570201   2.778184   2.196030   3.427239   3.598892
    16  Cu   5.729713   4.766744   4.328864   4.987178   5.778199
    17  H    9.910929   8.388332   7.588244   8.452653   9.317423
    18  H    9.957431   9.090008   8.518887   9.065242  10.124730
    19  H    9.766636   8.992962   8.480482   8.762350  10.043582
    20  C   10.053275   9.060684   8.452503   8.948865  10.087549
    21  C    9.463897   8.112843   7.391382   8.046612   9.086935
    22  H    9.883430   8.598413   7.941254   8.279632   9.546232
    23  C   10.103365   8.620360   7.868177   8.432866   9.546280
    24  H    9.954007   8.229170   7.405352   8.068201   9.086032
    25  O    8.329738   6.306442   5.380193   6.357337   7.106816
    26  C    7.922612   6.619782   5.954276   6.553476   7.618917
    27  H   11.124072  10.065988   9.417942   9.952680  11.078054
    28  N    7.418198   6.473477   5.945369   6.499841   7.512012
    29  C    7.486430   5.731762   4.907377   5.805216   6.640095
    30  O    6.590051   4.778486   3.954977   5.011394   5.676785
    31  H    8.177542   5.924246   4.923282   6.069145   6.623070
    32  H   11.174518   9.680610   8.906018   9.511520  10.597565
    33  Cl   6.244895   6.141997   5.991533   6.415632   7.093600
    34  H    3.037077   2.130015   2.507200   3.045851   2.440850
    35  H    3.029329   3.466787   3.819946   3.781451   4.281181
    36  O    2.439640   3.264890   3.796146   2.723684   4.160096
    37  H    3.232383   3.985609   4.422138   3.277588   4.880137
    38  H    7.585856   6.435289   5.862894   6.193288   7.450114
    39  H    8.137757   7.159429   6.590510   7.293896   8.167841
    40  H    7.478353   6.876279   6.474782   6.789526   7.946000
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207183   0.000000
    13  N    2.415351   2.659337   0.000000
    14  H    3.248959   3.567901   1.008314   0.000000
    15  H    2.876889   3.057133   1.010473   1.615324   0.000000
    16  Cu   2.899922   2.261238   2.023840   2.553035   2.515988
    17  H    6.892814   5.803749   6.256031   6.699330   6.201636
    18  H    6.863817   5.759998   6.608867   6.984698   6.923437
    19  H    6.672927   5.489687   6.984087   7.566651   7.250152
    20  C    6.933338   5.763087   6.867900   7.367763   7.073006
    21  C    6.391697   5.234881   6.139992   6.703445   6.148124
    22  H    6.931170   5.752517   7.299442   8.053008   7.227199
    23  C    7.119108   5.954382   7.119761   7.792859   6.990392
    24  H    7.098780   6.000815   6.994133   7.691760   6.714174
    25  O    5.671408   4.768362   5.083691   5.738144   4.629588
    26  C    4.861618   3.722429   4.694131   5.345080   4.730835
    27  H    8.004689   6.827933   7.893164   8.369310   8.056443
    28  N    4.343463   3.291486   4.032206   4.537621   4.359321
    29  C    4.659474   3.710013   4.059453   4.718983   3.800053
    30  O    3.928817   3.199562   2.925608   3.559859   2.612632
    31  H    5.764032   5.017673   4.975164   5.593049   4.354351
    32  H    8.169211   6.996498   8.091458   8.712818   7.968451
    33  Cl   3.915514   3.639154   3.189423   3.108064   4.080658
    34  H    3.442341   4.350266   2.536063   2.517837   2.511810
    35  H    2.077663   2.941920   2.069541   2.226061   2.891445
    36  O    1.307229   2.207579   3.601649   4.349559   4.005971
    37  H    1.867589   2.290671   4.281341   5.094505   4.659271
    38  H    4.549082   3.360378   4.915694   5.699000   4.963006
    39  H    5.138176   4.174404   4.460136   4.774248   4.802273
    40  H    4.398477   3.325216   4.529986   5.053792   4.990635
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.523370   0.000000
    18  H    4.596428   2.473010   0.000000
    19  H    5.020763   3.049631   1.761063   0.000000
    20  C    4.886661   2.135677   1.084160   1.087476   0.000000
    21  C    4.323737   1.088535   2.193712   2.170790   1.527337
    22  H    5.655881   3.050117   3.760514   2.573720   2.724754
    23  C    5.466826   2.145669   3.456417   2.782403   2.487835
    24  H    5.561667   2.519111   4.329835   3.783457   3.454512
    25  O    4.068765   2.859270   4.848468   4.810379   4.384692
    26  C    2.935712   2.146438   2.847603   2.765573   2.529744
    27  H    5.924310   2.486896   1.744851   1.753392   1.084501
    28  N    2.026433   2.929836   2.636746   3.052903   2.867120
    29  C    2.807508   2.711043   4.155067   4.252500   3.894193
    30  O    2.069943   3.679942   4.845613   5.121552   4.795228
    31  H    4.332349   3.678097   5.713124   5.753564   5.314136
    32  H    6.385412   2.465190   3.672212   3.112962   2.696856
    33  Cl   2.286133   5.846796   5.029079   5.775151   5.696998
    34  H    4.539287   8.672732   9.133858   9.400271   9.351807
    35  H    3.291295   7.803527   7.618708   7.846796   7.952251
    36  O    4.174726   8.004750   7.857328   7.472014   7.871448
    37  H    4.478008   7.911590   7.666937   7.082992   7.594836
    38  H    3.297112   3.018746   3.417217   2.749319   2.916782
    39  H    2.500443   2.685448   2.230501   3.229329   2.763701
    40  H    2.560702   3.520595   2.520084   2.654174   2.784600
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160230   0.000000
    23  C    1.527507   1.087581   0.000000
    24  H    2.187303   1.758802   1.080783   0.000000
    25  O    2.883119   3.567263   2.986944   2.322768   0.000000
    26  C    1.544611   2.805833   2.540031   2.808497   2.394148
    27  H    2.143547   2.969280   2.651646   3.662569   4.981519
    28  N    2.544704   4.053137   3.851526   4.250219   3.567601
    29  C    2.590357   3.688651   3.245332   2.981391   1.296020
    30  O    3.653144   4.839810   4.450746   4.182888   2.198058
    31  H    3.817414   4.473004   3.904411   3.134096   0.961400
    32  H    2.147262   1.754418   1.084958   1.752698   3.834868
    33  Cl   5.690709   7.197256   7.049340   7.387886   6.185158
    34  H    8.551826   9.490848   9.376961   9.108942   7.055716
    35  H    7.511550   8.485947   8.506401   8.523233   6.860401
    36  O    7.405660   7.675914   8.005361   7.993707   6.717891
    37  H    7.204576   7.245640   7.692545   7.734567   6.714634
    38  H    2.152136   2.461296   2.625291   2.894010   2.788300
    39  H    2.620460   4.493127   4.105797   4.560700   3.932871
    40  H    2.923054   4.114880   4.134862   4.702170   4.365914
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.464724   0.000000
    28  N    1.473810   3.917408   0.000000
    29  C    1.515756   4.707226   2.380134   0.000000
    30  O    2.387227   5.686207   2.598820   1.216346   0.000000
    31  H    3.228547   5.908842   4.233906   1.864223   2.281112
    32  H    3.475341   2.403167   4.660465   4.190156   5.389697
    33  Cl   4.600725   6.689544   3.198353   4.904534   4.279699
    34  H    7.072759  10.381237   6.533026   6.259038   5.103177
    35  H    6.032135   9.026844   5.139366   5.752514   4.763905
    36  O    5.906500   8.932528   5.454400   5.786812   5.144495
    37  H    5.771546   8.629753   5.427413   5.824052   5.368512
    38  H    1.088648   3.838435   2.071452   2.078296   2.875412
    39  H    2.057384   3.703155   1.010127   2.847651   3.048200
    40  H    2.055796   3.858131   1.007656   3.227653   3.480754
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.702481   0.000000
    33  Cl   6.515652   7.826751   0.000000
    34  H    6.706621  10.388980   5.259672   0.000000
    35  H    6.854839   9.498669   3.315886   2.503401   0.000000
    36  O    6.807235   9.062990   4.930810   3.936320   2.689208
    37  H    6.901758   8.737280   5.287431   4.860615   3.520866
    38  H    3.596928   3.654077   4.984238   7.141671   6.025739
    39  H    4.579557   4.742862   3.207784   6.995998   5.636142
    40  H    5.087259   4.901695   3.215255   6.958146   5.264763
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960416   0.000000
    38  H    5.422346   5.137730   0.000000
    39  H    6.295600   6.334686   2.896377   0.000000
    40  H    5.359260   5.209720   2.249749   1.611440   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 3.23D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.795925    0.140010    0.090849
      2          6           0       -3.984481   -0.774754    0.453556
      3          6           0       -5.258579   -0.425997   -0.308005
      4          1           0       -5.495245    0.630008   -0.215363
      5          1           0       -6.089268   -0.990309    0.103819
      6          1           0       -5.178113   -0.666435   -1.361083
      7          6           0       -3.646626   -2.257826    0.336100
      8          1           0       -2.753474   -2.529899    0.892292
      9          1           0       -3.500373   -2.548276   -0.700291
     10          1           0       -4.462679   -2.852553    0.732365
     11          6           0       -2.101595   -0.167173   -1.220352
     12          8           0       -0.900551   -0.182801   -1.340932
     13          7           0       -1.768210    0.171749    1.147749
     14          1           0       -2.075831    0.786563    1.885361
     15          1           0       -1.668068   -0.743209    1.564738
     16         29           0        0.060686    0.734563    0.488730
     17          1           0        4.469806   -0.205121    0.859583
     18          1           0        4.407735    1.877614   -0.472387
     19          1           0        4.435920    0.943729   -1.965173
     20          6           0        4.735205    0.945904   -0.919693
     21          6           0        4.205846   -0.288865   -0.193138
     22          1           0        4.647845   -1.618079   -1.837650
     23          6           0        4.870938   -1.534096   -0.776514
     24          1           0        4.556657   -2.445748   -0.288446
     25          8           0        2.623704   -2.384147    0.998080
     26          6           0        2.666532   -0.368476   -0.293115
     27          1           0        5.819218    0.939691   -0.887744
     28          7           0        1.968669    0.923524   -0.167262
     29          6           0        1.991484   -1.292536    0.700837
     30          8           0        0.897420   -1.033778    1.165127
     31          1           0        2.102654   -2.920505    1.602329
     32          1           0        5.947510   -1.450256   -0.671165
     33         17           0       -0.420748    2.968221    0.415284
     34          1           0       -4.172011   -0.554635    1.502323
     35          1           0       -3.163345    1.156441   -0.021430
     36          8           0       -2.915646   -0.367298   -2.223407
     37          1           0       -2.413389   -0.513809   -3.028809
     38          1           0        2.406401   -0.775256   -1.268828
     39          1           0        2.436693    1.513347    0.506101
     40          1           0        1.994771    1.424752   -1.041024
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5483944      0.1843446      0.1617125
 Leave Link  202 at Sun Jul 25 06:25:59 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2150.1791441349 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2758
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.69D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     201
 GePol: Fraction of low-weight points (<1% of avg)   =       7.29%
 GePol: Cavity surface area                          =    371.230 Ang**2
 GePol: Cavity volume                                =    401.615 Ang**3
 Leave Link  301 at Sun Jul 25 06:25:59 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.80D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   593   593   593   593   593 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sun Jul 25 06:26:01 2021, MaxMem=  4294967296 cpu:        23.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Jul 25 06:26:01 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999964    0.008457    0.000286   -0.000617 Ang=   0.97 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75891458023    
 Leave Link  401 at Sun Jul 25 06:26:08 2021, MaxMem=  4294967296 cpu:       104.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22819692.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.33D-15 for    300.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.92D-15 for   2460   1003.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for    680.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.38D-09 for   2461   2459.
 Iteration    2 A*A^-1 deviation from unit magnitude is 8.66D-15 for    144.
 Iteration    2 A*A^-1 deviation from orthogonality  is 9.48D-15 for   2311    818.
 Iteration    2 A^-1*A deviation from unit magnitude is 2.00D-15 for    144.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.24D-16 for   2118    163.
 E= -2905.09891337175    
 DIIS: error= 1.84D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09891337175     IErMin= 1 ErrMin= 1.84D-03
 ErrMax= 1.84D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 2.03D-02
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.472 Goal=   None    Shift=    0.000
 Gap=     0.470 Goal=   None    Shift=    0.000
 GapD=    0.470 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.00D-03 MaxDP=1.40D-01              OVMax= 1.54D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.61D-04    CP:  1.01D+00
 E= -2905.10554021812     Delta-E=       -0.006626846373 Rises=F Damp=F
 DIIS: error= 3.25D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10554021812     IErMin= 2 ErrMin= 3.25D-04
 ErrMax= 3.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-04 BMatP= 2.03D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.25D-03
 Coeff-Com: -0.821D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.818D-01 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.33D-04 MaxDP=1.36D-02 DE=-6.63D-03 OVMax= 3.77D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.08D-04    CP:  1.01D+00  1.06D+00
 E= -2905.10572662873     Delta-E=       -0.000186410604 Rises=F Damp=F
 DIIS: error= 1.87D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10572662873     IErMin= 3 ErrMin= 1.87D-04
 ErrMax= 1.87D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-04 BMatP= 4.42D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03
 Coeff-Com: -0.493D-01 0.487D+00 0.562D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.492D-01 0.487D+00 0.563D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.70D-05 MaxDP=4.07D-03 DE=-1.86D-04 OVMax= 2.01D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.67D-05    CP:  1.01D+00  1.06D+00  1.03D+00
 E= -2905.10576659847     Delta-E=       -0.000039969740 Rises=F Damp=F
 DIIS: error= 6.72D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10576659847     IErMin= 4 ErrMin= 6.72D-05
 ErrMax= 6.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-05 BMatP= 2.35D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.434D-03-0.619D-01 0.229D+00 0.833D+00
 Coeff:     -0.434D-03-0.619D-01 0.229D+00 0.833D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.07D-05 MaxDP=2.58D-03 DE=-4.00D-05 OVMax= 7.34D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.30D-05    CP:  1.01D+00  1.06D+00  1.15D+00  1.00D+00
 E= -2905.10577381177     Delta-E=       -0.000007213302 Rises=F Damp=F
 DIIS: error= 3.90D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10577381177     IErMin= 5 ErrMin= 3.90D-05
 ErrMax= 3.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-06 BMatP= 2.86D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.231D-02-0.502D-01 0.624D-01 0.331D+00 0.654D+00
 Coeff:      0.231D-02-0.502D-01 0.624D-01 0.331D+00 0.654D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.61D-06 MaxDP=9.09D-04 DE=-7.21D-06 OVMax= 2.88D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.94D-06    CP:  1.01D+00  1.06D+00  1.15D+00  1.01D+00  9.72D-01
 E= -2905.10577478923     Delta-E=       -0.000000977460 Rises=F Damp=F
 DIIS: error= 3.52D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10577478923     IErMin= 6 ErrMin= 3.52D-05
 ErrMax= 3.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-07 BMatP= 2.27D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.341D-03 0.295D-02-0.269D-01-0.866D-01 0.949D-01 0.102D+01
 Coeff:      0.341D-03 0.295D-02-0.269D-01-0.866D-01 0.949D-01 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.77D-06 MaxDP=6.68D-04 DE=-9.77D-07 OVMax= 4.33D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.23D-06    CP:  1.01D+00  1.06D+00  1.16D+00  1.05D+00  1.11D+00
                    CP:  1.39D+00
 E= -2905.10577551785     Delta-E=       -0.000000728623 Rises=F Damp=F
 DIIS: error= 3.09D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10577551785     IErMin= 7 ErrMin= 3.09D-05
 ErrMax= 3.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-07 BMatP= 5.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.562D-03 0.155D-01-0.257D-01-0.120D+00-0.158D+00 0.294D+00
 Coeff-Com:  0.995D+00
 Coeff:     -0.562D-03 0.155D-01-0.257D-01-0.120D+00-0.158D+00 0.294D+00
 Coeff:      0.995D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.63D-06 MaxDP=3.86D-04 DE=-7.29D-07 OVMax= 4.66D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.30D-06    CP:  1.01D+00  1.06D+00  1.16D+00  1.07D+00  1.23D+00
                    CP:  1.59D+00  1.61D+00
 E= -2905.10577612581     Delta-E=       -0.000000607962 Rises=F Damp=F
 DIIS: error= 2.64D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10577612581     IErMin= 8 ErrMin= 2.64D-05
 ErrMax= 2.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 3.23D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-03-0.325D-02 0.230D-01 0.793D-01-0.607D-01-0.834D+00
 Coeff-Com: -0.120D+00 0.192D+01
 Coeff:     -0.230D-03-0.325D-02 0.230D-01 0.793D-01-0.607D-01-0.834D+00
 Coeff:     -0.120D+00 0.192D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.35D-06 MaxDP=6.22D-04 DE=-6.08D-07 OVMax= 9.80D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.32D-06    CP:  1.01D+00  1.06D+00  1.16D+00  1.10D+00  1.33D+00
                    CP:  1.96D+00  2.91D+00  2.46D+00
 E= -2905.10577704742     Delta-E=       -0.000000921606 Rises=F Damp=F
 DIIS: error= 1.78D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10577704742     IErMin= 9 ErrMin= 1.78D-05
 ErrMax= 1.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 2.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.521D-03-0.171D-01 0.325D-01 0.144D+00 0.141D+00-0.529D+00
 Coeff-Com: -0.985D+00 0.515D+00 0.170D+01
 Coeff:      0.521D-03-0.171D-01 0.325D-01 0.144D+00 0.141D+00-0.529D+00
 Coeff:     -0.985D+00 0.515D+00 0.170D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.84D-06 MaxDP=9.73D-04 DE=-9.22D-07 OVMax= 1.36D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.21D-06    CP:  1.01D+00  1.06D+00  1.17D+00  1.12D+00  1.41D+00
                    CP:  2.36D+00  3.00D+00  3.00D+00  2.40D+00
 E= -2905.10577771206     Delta-E=       -0.000000664645 Rises=F Damp=F
 DIIS: error= 7.68D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10577771206     IErMin=10 ErrMin= 7.68D-06
 ErrMax= 7.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-08 BMatP= 1.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.366D-03-0.804D-02 0.888D-02 0.476D-01 0.976D-01 0.257D-01
 Coeff-Com: -0.474D+00-0.431D+00 0.908D+00 0.825D+00
 Coeff:      0.366D-03-0.804D-02 0.888D-02 0.476D-01 0.976D-01 0.257D-01
 Coeff:     -0.474D+00-0.431D+00 0.908D+00 0.825D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.16D-06 MaxDP=3.41D-04 DE=-6.65D-07 OVMax= 5.36D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.27D-07    CP:  1.01D+00  1.06D+00  1.17D+00  1.13D+00  1.45D+00
                    CP:  2.50D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
 E= -2905.10577780456     Delta-E=       -0.000000092501 Rises=F Damp=F
 DIIS: error= 2.65D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10577780456     IErMin=11 ErrMin= 2.65D-06
 ErrMax= 2.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-09 BMatP= 3.52D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.475D-04 0.211D-03-0.319D-02-0.105D-01 0.120D-01 0.124D+00
 Coeff-Com:  0.130D-01-0.307D+00 0.104D-01 0.418D+00 0.744D+00
 Coeff:      0.475D-04 0.211D-03-0.319D-02-0.105D-01 0.120D-01 0.124D+00
 Coeff:      0.130D-01-0.307D+00 0.104D-01 0.418D+00 0.744D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.40D-07 MaxDP=8.01D-05 DE=-9.25D-08 OVMax= 1.27D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.91D-07    CP:  1.01D+00  1.06D+00  1.17D+00  1.13D+00  1.46D+00
                    CP:  2.54D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
                    CP:  1.23D+00
 E= -2905.10577781305     Delta-E=       -0.000000008483 Rises=F Damp=F
 DIIS: error= 1.79D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10577781305     IErMin=12 ErrMin= 1.79D-06
 ErrMax= 1.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 8.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.266D-04 0.134D-02-0.329D-02-0.135D-01-0.673D-02 0.717D-01
 Coeff-Com:  0.718D-01-0.122D+00-0.112D+00 0.112D+00 0.416D+00 0.584D+00
 Coeff:     -0.266D-04 0.134D-02-0.329D-02-0.135D-01-0.673D-02 0.717D-01
 Coeff:      0.718D-01-0.122D+00-0.112D+00 0.112D+00 0.416D+00 0.584D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.26D-07 MaxDP=5.62D-05 DE=-8.48D-09 OVMax= 2.93D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.16D-07    CP:  1.01D+00  1.06D+00  1.17D+00  1.13D+00  1.46D+00
                    CP:  2.55D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
                    CP:  1.29D+00  1.16D+00
 E= -2905.10577781466     Delta-E=       -0.000000001616 Rises=F Damp=F
 DIIS: error= 1.74D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10577781466     IErMin=13 ErrMin= 1.74D-06
 ErrMax= 1.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 2.59D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.271D-04 0.577D-03-0.599D-03-0.323D-02-0.665D-02-0.338D-02
 Coeff-Com:  0.303D-01 0.323D-01-0.557D-01-0.660D-01 0.211D-02 0.191D+00
 Coeff-Com:  0.880D+00
 Coeff:     -0.271D-04 0.577D-03-0.599D-03-0.323D-02-0.665D-02-0.338D-02
 Coeff:      0.303D-01 0.323D-01-0.557D-01-0.660D-01 0.211D-02 0.191D+00
 Coeff:      0.880D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.37D-07 MaxDP=3.81D-05 DE=-1.62D-09 OVMax= 2.74D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.05D-08    CP:  1.01D+00  1.06D+00  1.17D+00  1.13D+00  1.46D+00
                    CP:  2.56D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
                    CP:  1.35D+00  1.25D+00  1.62D+00
 E= -2905.10577781622     Delta-E=       -0.000000001560 Rises=F Damp=F
 DIIS: error= 1.56D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10577781622     IErMin=14 ErrMin= 1.56D-06
 ErrMax= 1.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-10 BMatP= 1.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.251D-04-0.131D-02 0.320D-02 0.132D-01 0.661D-02-0.707D-01
 Coeff-Com: -0.706D-01 0.121D+00 0.113D+00-0.119D+00-0.430D+00-0.582D+00
 Coeff-Com:  0.186D+00 0.183D+01
 Coeff:      0.251D-04-0.131D-02 0.320D-02 0.132D-01 0.661D-02-0.707D-01
 Coeff:     -0.706D-01 0.121D+00 0.113D+00-0.119D+00-0.430D+00-0.582D+00
 Coeff:      0.186D+00 0.183D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.07D-07 MaxDP=2.29D-05 DE=-1.56D-09 OVMax= 6.54D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.23D-07    CP:  1.01D+00  1.06D+00  1.17D+00  1.13D+00  1.46D+00
                    CP:  2.57D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  1.41D+00  1.35D+00  2.31D+00  3.00D+00
 E= -2905.10577781909     Delta-E=       -0.000000002863 Rises=F Damp=F
 DIIS: error= 1.07D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10577781909     IErMin=15 ErrMin= 1.07D-06
 ErrMax= 1.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-10 BMatP= 7.48D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.347D-04-0.102D-02 0.176D-02 0.794D-02 0.841D-02-0.220D-01
 Coeff-Com: -0.497D-01 0.119D-01 0.823D-01 0.335D-01-0.168D+00-0.299D+00
 Coeff-Com: -0.953D+00 0.769D+00 0.158D+01
 Coeff:      0.347D-04-0.102D-02 0.176D-02 0.794D-02 0.841D-02-0.220D-01
 Coeff:     -0.497D-01 0.119D-01 0.823D-01 0.335D-01-0.168D+00-0.299D+00
 Coeff:     -0.953D+00 0.769D+00 0.158D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.47D-07 MaxDP=2.28D-05 DE=-2.86D-09 OVMax= 8.42D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.73D-07    CP:  1.01D+00  1.06D+00  1.17D+00  1.13D+00  1.46D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  1.44D+00  1.61D+00  3.00D+00  3.00D+00  1.79D+00
 E= -2905.10577782127     Delta-E=       -0.000000002184 Rises=F Damp=F
 DIIS: error= 4.24D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10577782127     IErMin=16 ErrMin= 4.24D-07
 ErrMax= 4.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-11 BMatP= 3.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.923D-06 0.222D-03-0.679D-03-0.272D-02-0.709D-03 0.186D-01
 Coeff-Com:  0.137D-01-0.379D-01-0.198D-01 0.454D-01 0.111D+00 0.127D+00
 Coeff-Com: -0.237D+00-0.518D+00 0.308D+00 0.119D+01
 Coeff:     -0.923D-06 0.222D-03-0.679D-03-0.272D-02-0.709D-03 0.186D-01
 Coeff:      0.137D-01-0.379D-01-0.198D-01 0.454D-01 0.111D+00 0.127D+00
 Coeff:     -0.237D+00-0.518D+00 0.308D+00 0.119D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.27D-07 MaxDP=1.25D-05 DE=-2.18D-09 OVMax= 4.10D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.46D-08    CP:  1.01D+00  1.06D+00  1.17D+00  1.13D+00  1.46D+00
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.44D+00  1.67D+00  3.00D+00  3.00D+00  2.41D+00
                    CP:  1.42D+00
 E= -2905.10577782156     Delta-E=       -0.000000000291 Rises=F Damp=F
 DIIS: error= 1.08D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10577782156     IErMin=17 ErrMin= 1.08D-07
 ErrMax= 1.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 7.24D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.488D-05 0.202D-03-0.439D-03-0.185D-02-0.138D-02 0.810D-02
 Coeff-Com:  0.105D-01-0.119D-01-0.167D-01 0.797D-02 0.520D-01 0.816D-01
 Coeff-Com:  0.651D-01-0.257D+00-0.145D+00 0.381D+00 0.828D+00
 Coeff:     -0.488D-05 0.202D-03-0.439D-03-0.185D-02-0.138D-02 0.810D-02
 Coeff:      0.105D-01-0.119D-01-0.167D-01 0.797D-02 0.520D-01 0.816D-01
 Coeff:      0.651D-01-0.257D+00-0.145D+00 0.381D+00 0.828D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.66D-08 MaxDP=3.12D-06 DE=-2.91D-10 OVMax= 6.47D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.42D-08    CP:  1.01D+00  1.06D+00  1.17D+00  1.13D+00  1.46D+00
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.44D+00  1.70D+00  3.00D+00  3.00D+00  2.46D+00
                    CP:  1.52D+00  1.10D+00
 E= -2905.10577782158     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 7.11D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10577782158     IErMin=18 ErrMin= 7.11D-08
 ErrMax= 7.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-12 BMatP= 1.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.926D-06-0.696D-05 0.590D-04 0.230D-03-0.115D-03-0.255D-02
 Coeff-Com: -0.104D-02 0.654D-02 0.860D-03-0.840D-02-0.194D-01-0.267D-02
 Coeff-Com:  0.626D-01 0.878D-01-0.127D+00-0.209D+00 0.154D+00 0.106D+01
 Coeff:     -0.926D-06-0.696D-05 0.590D-04 0.230D-03-0.115D-03-0.255D-02
 Coeff:     -0.104D-02 0.654D-02 0.860D-03-0.840D-02-0.194D-01-0.267D-02
 Coeff:      0.626D-01 0.878D-01-0.127D+00-0.209D+00 0.154D+00 0.106D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.64D-08 MaxDP=2.05D-06 DE=-1.64D-11 OVMax= 1.43D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.66D-09    CP:  1.01D+00  1.06D+00  1.17D+00  1.13D+00  1.47D+00
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.44D+00  1.71D+00  3.00D+00  3.00D+00  2.44D+00
                    CP:  1.56D+00  1.11D+00  1.57D+00
 E= -2905.10577782166     Delta-E=       -0.000000000083 Rises=F Damp=F
 DIIS: error= 6.30D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10577782166     IErMin=19 ErrMin= 6.30D-08
 ErrMax= 6.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 3.94D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.938D-06-0.452D-04 0.105D-03 0.431D-03 0.301D-03-0.208D-02
 Coeff-Com: -0.246D-02 0.333D-02 0.387D-02-0.261D-02-0.147D-01-0.171D-01
 Coeff-Com: -0.728D-02 0.701D-01 0.104D-01-0.108D+00-0.147D+00 0.143D+00
 Coeff-Com:  0.107D+01
 Coeff:      0.938D-06-0.452D-04 0.105D-03 0.431D-03 0.301D-03-0.208D-02
 Coeff:     -0.246D-02 0.333D-02 0.387D-02-0.261D-02-0.147D-01-0.171D-01
 Coeff:     -0.728D-02 0.701D-01 0.104D-01-0.108D+00-0.147D+00 0.143D+00
 Coeff:      0.107D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.50D-09 MaxDP=9.45D-07 DE=-8.28D-11 OVMax= 1.05D-06

 Error on total polarization charges =  0.01725
 SCF Done:  E(UBHandHLYP) =  -2905.10577782     A.U. after   19 cycles
            NFock= 19  Conv=0.65D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.900716930492D+03 PE=-1.117463761929D+04 EE= 3.218635766838D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Sun Jul 25 06:35:10 2021, MaxMem=  4294967296 cpu:      8628.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.11427051D+03


 **** Warning!!: The largest beta MO coefficient is  0.11162290D+03

 Leave Link  801 at Sun Jul 25 06:35:10 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sun Jul 25 06:35:13 2021, MaxMem=  4294967296 cpu:        46.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Jul 25 06:35:13 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Jul 25 06:49:36 2021, MaxMem=  4294967296 cpu:     13682.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 2.72D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.46D+01 5.17D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.29D-01 1.65D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.67D-03 7.50D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.64D-05 6.35D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.52D-07 4.92D-05.
    106 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.83D-09 4.03D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.51D-11 3.93D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.37D-13 4.52D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.65D-15 5.25D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.02D-15 1.85D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 4.81D-15 3.52D-09.
      2 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 9.00D-16 2.08D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   875 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.10 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Jul 25 08:16:16 2021, MaxMem=  4294967296 cpu:     82905.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Sun Jul 25 08:16:35 2021, MaxMem=  4294967296 cpu:       296.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Jul 25 08:16:35 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Jul 25 08:26:22 2021, MaxMem=  4294967296 cpu:      9379.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.42517363D-01-3.22009836D+00 4.04221041D-01
 Polarizability= 2.40818139D+02-4.91689889D+00 2.16601782D+02
                -6.42781000D+00-2.37653757D+00 1.93876773D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000890   -0.000008001    0.000021893
      2        6          -0.000001281   -0.000010163    0.000000908
      3        6          -0.000003955   -0.000000138   -0.000007375
      4        1           0.000002401    0.000003275   -0.000007200
      5        1           0.000001206   -0.000001428   -0.000006226
      6        1           0.000000229   -0.000001672   -0.000013754
      7        6           0.000004497   -0.000010800   -0.000000197
      8        1          -0.000019794   -0.000014921   -0.000000182
      9        1          -0.000004246   -0.000013303    0.000003666
     10        1           0.000001586   -0.000012587    0.000005766
     11        6           0.000003257   -0.000068730   -0.000030597
     12        8           0.000124131   -0.000027854   -0.000030852
     13        7           0.000008618    0.000014163   -0.000026356
     14        1          -0.000025308    0.000024874    0.000014229
     15        1           0.000028005    0.000034236    0.000047716
     16       29           0.000083694   -0.000016770   -0.000040838
     17        1          -0.000054402   -0.000009535   -0.000001989
     18        1          -0.000011405    0.000004120    0.000003889
     19        1           0.000048040    0.000017125    0.000001516
     20        6           0.000010567    0.000006471   -0.000012704
     21        6          -0.000026530   -0.000041380    0.000034527
     22        1           0.000012563   -0.000002662   -0.000012957
     23        6          -0.000015919   -0.000041834    0.000031213
     24        1           0.000000345   -0.000035387    0.000011510
     25        8           0.000025315    0.000008049   -0.000025590
     26        6           0.000068341   -0.000057339    0.000011853
     27        1           0.000012737    0.000002334    0.000006197
     28        7           0.000048317   -0.000178002    0.000019633
     29        6          -0.000051553    0.000248778    0.000002436
     30        8          -0.000083559    0.000113802    0.000016984
     31        1          -0.000001419   -0.000004744    0.000007360
     32        1          -0.000009359   -0.000001887   -0.000000111
     33       17           0.000020121    0.000012514    0.000003417
     34        1           0.000003499    0.000001101   -0.000010381
     35        1           0.000003726    0.000025022   -0.000023833
     36        8           0.000001271    0.000012013   -0.000003634
     37        1          -0.000003241   -0.000007020   -0.000033745
     38        1          -0.000127701   -0.000018867    0.000074824
     39        1          -0.000046843    0.000052119   -0.000012701
     40        1          -0.000026840    0.000005026   -0.000018314
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000248778 RMS     0.000042400
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Jul 25 08:26:22 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000447073 RMS     0.000083691
 Search for a local minimum.
 Step number  19 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .83691D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.08D-05 DEPred=-4.74D-05 R= 8.61D-01
 TightC=F SS=  1.41D+00  RLast= 1.93D-01 DXNew= 1.2000D+00 5.7978D-01
 Trust test= 8.61D-01 RLast= 1.93D-01 DXMaxT set to 7.14D-01
 ITU=  1  1  0 -1  0  0  1 -1  1  0  0  1  1  0 -1  1  1 -1  0
     Eigenvalues ---    0.00084   0.00168   0.00173   0.00197   0.00237
     Eigenvalues ---    0.00279   0.00318   0.00387   0.00409   0.00706
     Eigenvalues ---    0.01028   0.01228   0.01927   0.01990   0.02112
     Eigenvalues ---    0.02561   0.03588   0.03679   0.03770   0.03806
     Eigenvalues ---    0.04005   0.04055   0.04262   0.04378   0.04506
     Eigenvalues ---    0.04572   0.04690   0.04749   0.04778   0.04813
     Eigenvalues ---    0.04862   0.04876   0.04915   0.04921   0.05008
     Eigenvalues ---    0.05113   0.05178   0.05291   0.05577   0.05883
     Eigenvalues ---    0.05934   0.06202   0.06426   0.07074   0.08043
     Eigenvalues ---    0.08740   0.09514   0.10036   0.11224   0.11753
     Eigenvalues ---    0.12640   0.12694   0.12959   0.13142   0.13561
     Eigenvalues ---    0.13860   0.14081   0.14727   0.15032   0.15235
     Eigenvalues ---    0.15582   0.15935   0.16025   0.16057   0.17179
     Eigenvalues ---    0.18681   0.19060   0.19364   0.19829   0.20172
     Eigenvalues ---    0.20489   0.21890   0.25453   0.25886   0.26126
     Eigenvalues ---    0.27259   0.28890   0.30162   0.30551   0.31596
     Eigenvalues ---    0.31971   0.32889   0.34294   0.34476   0.34859
     Eigenvalues ---    0.34867   0.34931   0.35009   0.35025   0.35195
     Eigenvalues ---    0.35299   0.35483   0.35615   0.35673   0.35771
     Eigenvalues ---    0.36161   0.36302   0.36351   0.36506   0.38235
     Eigenvalues ---    0.39193   0.42678   0.46693   0.46840   0.47612
     Eigenvalues ---    0.47839   0.48601   0.51610   0.55014   0.55151
     Eigenvalues ---    0.75117   0.85563   0.88754   1.36349
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17
 RFO step:  Lambda=-4.55903494D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  8.77D-05 SmlDif=  1.00D-05
 RMS Error=  0.4380263313D-03 NUsed= 3 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.59649    0.46652   -0.06301
 Iteration  1 RMS(Cart)=  0.02159370 RMS(Int)=  0.00010422
 Iteration  2 RMS(Cart)=  0.00021470 RMS(Int)=  0.00000684
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000684
 ITry= 1 IFail=0 DXMaxC= 9.99D-02 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91595   0.00005   0.00012  -0.00021  -0.00009   2.91586
    R2        2.86323   0.00001   0.00009   0.00002   0.00010   2.86334
    R3        2.78646  -0.00016  -0.00023   0.00007  -0.00017   2.78629
    R4        2.05341  -0.00001  -0.00008   0.00020   0.00012   2.05352
    R5        2.88140  -0.00001  -0.00001   0.00005   0.00003   2.88144
    R6        2.88296   0.00000  -0.00003  -0.00002  -0.00005   2.88291
    R7        2.05584   0.00000   0.00007  -0.00008  -0.00002   2.05582
    R8        2.05254   0.00000   0.00000   0.00000   0.00001   2.05255
    R9        2.05111   0.00000   0.00002  -0.00002   0.00000   2.05111
   R10        2.04690   0.00000  -0.00001   0.00001   0.00000   2.04690
   R11        2.05372  -0.00001  -0.00002  -0.00001  -0.00003   2.05369
   R12        2.05264  -0.00001   0.00003  -0.00011  -0.00008   2.05256
   R13        2.04987   0.00000   0.00000   0.00002   0.00003   2.04989
   R14        2.28124   0.00012  -0.00012   0.00013   0.00001   2.28125
   R15        2.47030   0.00002   0.00028  -0.00019   0.00009   2.47040
   R16        1.90544   0.00001  -0.00003   0.00004   0.00001   1.90545
   R17        1.90952  -0.00005   0.00001  -0.00011  -0.00010   1.90942
   R18        3.82450  -0.00006   0.00078  -0.00127  -0.00048   3.82402
   R19        3.82940  -0.00017   0.00079  -0.00164  -0.00085   3.82855
   R20        4.32016   0.00000  -0.00106  -0.00050  -0.00156   4.31860
   R21        2.05703  -0.00001   0.00010   0.00003   0.00013   2.05716
   R22        2.04877   0.00001   0.00000   0.00000   0.00000   2.04876
   R23        2.05503   0.00000  -0.00015   0.00010  -0.00005   2.05498
   R24        2.88625   0.00004   0.00000   0.00018   0.00018   2.88643
   R25        2.04941   0.00001   0.00002  -0.00001   0.00001   2.04942
   R26        2.88657  -0.00002  -0.00006   0.00005  -0.00001   2.88656
   R27        2.91889  -0.00004   0.00092  -0.00044   0.00048   2.91937
   R28        2.05523   0.00001   0.00000   0.00001   0.00001   2.05524
   R29        2.04238   0.00002  -0.00016  -0.00004  -0.00020   2.04218
   R30        2.05027  -0.00001  -0.00003   0.00000  -0.00002   2.05025
   R31        2.44912   0.00003   0.00006   0.00016   0.00022   2.44934
   R32        1.81678   0.00000  -0.00003  -0.00002  -0.00005   1.81673
   R33        2.78510  -0.00023   0.00016  -0.00021  -0.00004   2.78505
   R34        2.86436  -0.00028  -0.00058   0.00033  -0.00025   2.86411
   R35        2.05725  -0.00002  -0.00020   0.00013  -0.00006   2.05718
   R36        1.90886  -0.00005  -0.00016   0.00011  -0.00005   1.90881
   R37        1.90419   0.00000  -0.00003  -0.00003  -0.00006   1.90413
   R38        2.29856   0.00004   0.00001  -0.00015  -0.00014   2.29842
   R39        1.81492   0.00000  -0.00004   0.00004   0.00000   1.81493
    A1        2.02217   0.00009   0.00011   0.00110   0.00121   2.02338
    A2        1.96182   0.00001  -0.00041   0.00047   0.00006   1.96188
    A3        1.89481  -0.00005  -0.00006  -0.00015  -0.00021   1.89460
    A4        1.88100  -0.00016  -0.00007  -0.00001  -0.00008   1.88093
    A5        1.82883   0.00005   0.00036  -0.00124  -0.00088   1.82795
    A6        1.86460   0.00006   0.00013  -0.00041  -0.00028   1.86432
    A7        1.97212  -0.00001   0.00035  -0.00040  -0.00005   1.97206
    A8        1.96885   0.00005  -0.00012   0.00062   0.00050   1.96935
    A9        1.81257  -0.00001  -0.00012   0.00001  -0.00010   1.81247
   A10        1.94867  -0.00002  -0.00008   0.00009   0.00001   1.94869
   A11        1.86625   0.00001   0.00001  -0.00010  -0.00009   1.86616
   A12        1.88503  -0.00002  -0.00006  -0.00027  -0.00033   1.88470
   A13        1.94105  -0.00001   0.00012  -0.00016  -0.00004   1.94100
   A14        1.90825  -0.00001  -0.00007   0.00008   0.00001   1.90826
   A15        1.95275   0.00000  -0.00003   0.00004   0.00001   1.95276
   A16        1.88216   0.00000  -0.00002   0.00000  -0.00002   1.88214
   A17        1.89117   0.00000  -0.00004   0.00007   0.00004   1.89121
   A18        1.88633   0.00000   0.00004  -0.00003   0.00001   1.88634
   A19        1.96705   0.00001  -0.00003   0.00003  -0.00001   1.96705
   A20        1.94252   0.00000  -0.00005   0.00012   0.00008   1.94259
   A21        1.91586  -0.00001   0.00008  -0.00029  -0.00021   1.91565
   A22        1.88673   0.00000  -0.00002   0.00024   0.00022   1.88695
   A23        1.86926  -0.00001  -0.00005  -0.00010  -0.00016   1.86910
   A24        1.87889   0.00000   0.00007   0.00001   0.00008   1.87897
   A25        2.14717  -0.00004   0.00028  -0.00036  -0.00008   2.14710
   A26        1.99291   0.00001  -0.00034   0.00036   0.00001   1.99293
   A27        2.14235   0.00002   0.00008  -0.00005   0.00003   2.14238
   A28        1.90162   0.00009   0.00009  -0.00033  -0.00028   1.90135
   A29        1.92343  -0.00009  -0.00004  -0.00005  -0.00009   1.92334
   A30        1.98496  -0.00006   0.00061  -0.00051   0.00009   1.98505
   A31        1.85508   0.00002   0.00058  -0.00011   0.00049   1.85556
   A32        1.92233  -0.00004   0.00062   0.00015   0.00078   1.92311
   A33        1.87195   0.00009  -0.00187   0.00090  -0.00096   1.87099
   A34        1.66279   0.00007  -0.00006   0.00052   0.00045   1.66324
   A35        1.66772  -0.00003  -0.00109   0.00085  -0.00024   1.66748
   A36        1.89151  -0.00001   0.00002  -0.00007  -0.00005   1.89145
   A37        1.97557  -0.00001   0.00001   0.00047   0.00048   1.97605
   A38        1.86992   0.00000  -0.00010  -0.00010  -0.00020   1.86972
   A39        1.93942   0.00005   0.00000   0.00010   0.00009   1.93951
   A40        1.87905  -0.00003   0.00024  -0.00025  -0.00001   1.87905
   A41        1.90476   0.00000  -0.00015  -0.00019  -0.00034   1.90442
   A42        1.89000   0.00000  -0.00037   0.00021  -0.00016   1.88983
   A43        1.90338   0.00001  -0.00026  -0.00009  -0.00034   1.90303
   A44        1.88412  -0.00005  -0.00050  -0.00032  -0.00083   1.88329
   A45        1.90336  -0.00002  -0.00012  -0.00032  -0.00044   1.90292
   A46        1.93508   0.00009  -0.00010   0.00010   0.00000   1.93508
   A47        1.94677  -0.00003   0.00130   0.00041   0.00172   1.94849
   A48        1.92438   0.00003   0.00023   0.00026   0.00049   1.92487
   A49        1.96986  -0.00003   0.00017   0.00010   0.00027   1.97012
   A50        1.90918   0.00001  -0.00045  -0.00020  -0.00064   1.90854
   A51        1.89212   0.00000   0.00011  -0.00008   0.00003   1.89215
   A52        1.87995  -0.00001  -0.00011  -0.00006  -0.00018   1.87977
   A53        1.88586   0.00000   0.00003  -0.00002   0.00001   1.88586
   A54        1.92801   0.00000  -0.00002  -0.00032  -0.00034   1.92767
   A55        2.00554   0.00014  -0.00109  -0.00026  -0.00136   2.00418
   A56        2.01840   0.00011  -0.00154   0.00051  -0.00102   2.01737
   A57        1.89167   0.00007   0.00041   0.00113   0.00153   1.89321
   A58        1.84165  -0.00020   0.00134  -0.00096   0.00039   1.84204
   A59        1.86602  -0.00005   0.00068  -0.00060   0.00009   1.86610
   A60        1.82710  -0.00010   0.00048   0.00011   0.00058   1.82769
   A61        1.97331  -0.00045   0.00286  -0.00233   0.00052   1.97383
   A62        1.84929  -0.00006  -0.00311   0.00300  -0.00011   1.84918
   A63        1.92994   0.00031  -0.00014  -0.00130  -0.00144   1.92851
   A64        1.92774   0.00032   0.00023   0.00016   0.00037   1.92811
   A65        1.92810  -0.00002   0.00004   0.00012   0.00017   1.92827
   A66        1.84999  -0.00008  -0.00019   0.00065   0.00047   1.85046
   A67        2.03379   0.00004  -0.00077   0.00026  -0.00051   2.03328
   A68        2.12988   0.00010  -0.00073   0.00025  -0.00047   2.12941
   A69        2.11905  -0.00014   0.00147  -0.00051   0.00096   2.12001
   A70        1.91895   0.00002  -0.00016   0.00030   0.00014   1.91909
   A71        3.33051   0.00004  -0.00115   0.00138   0.00021   3.33072
   A72        3.14617  -0.00035  -0.00657   0.00520  -0.00137   3.14479
    D1       -1.35999  -0.00007   0.00175  -0.00104   0.00071  -1.35928
    D2        0.87094  -0.00007   0.00184  -0.00073   0.00111   0.87206
    D3        2.90743  -0.00007   0.00164  -0.00074   0.00090   2.90834
    D4        2.74983   0.00007   0.00212  -0.00236  -0.00025   2.74958
    D5       -1.30243   0.00007   0.00220  -0.00205   0.00016  -1.30227
    D6        0.73406   0.00007   0.00201  -0.00206  -0.00006   0.73401
    D7        0.69099   0.00002   0.00224  -0.00204   0.00020   0.69120
    D8        2.92193   0.00002   0.00233  -0.00172   0.00061   2.92253
    D9       -1.32477   0.00002   0.00213  -0.00174   0.00039  -1.32437
   D10       -2.37690   0.00005   0.00316  -0.01090  -0.00774  -2.38464
   D11        0.80531   0.00002   0.00249  -0.00935  -0.00687   0.79844
   D12       -0.16239   0.00000   0.00263  -0.00943  -0.00680  -0.16919
   D13        3.01982  -0.00003   0.00195  -0.00788  -0.00592   3.01389
   D14        1.81897   0.00003   0.00291  -0.01047  -0.00756   1.81141
   D15       -1.28201  -0.00001   0.00224  -0.00892  -0.00668  -1.28869
   D16       -1.37597   0.00005   0.00164   0.00449   0.00612  -1.36985
   D17        0.65308   0.00008   0.00237   0.00413   0.00650   0.65958
   D18        2.75563   0.00008   0.00035   0.00490   0.00526   2.76088
   D19        2.65793   0.00005   0.00185   0.00270   0.00454   2.66248
   D20       -1.59620   0.00007   0.00258   0.00234   0.00492  -1.59128
   D21        0.50634   0.00008   0.00056   0.00311   0.00368   0.51003
   D22        0.70063   0.00004   0.00141   0.00431   0.00572   0.70635
   D23        2.72969   0.00006   0.00214   0.00395   0.00609   2.73578
   D24       -1.45095   0.00006   0.00012   0.00472   0.00485  -1.44610
   D25       -0.90536   0.00002   0.00197  -0.00170   0.00028  -0.90508
   D26       -2.98190   0.00002   0.00197  -0.00164   0.00032  -2.98158
   D27        1.21225   0.00002   0.00199  -0.00169   0.00030   1.21254
   D28        3.13639  -0.00002   0.00191  -0.00229  -0.00038   3.13601
   D29        1.05985  -0.00002   0.00191  -0.00224  -0.00033   1.05951
   D30       -1.02919  -0.00002   0.00192  -0.00228  -0.00036  -1.02955
   D31        1.07808   0.00000   0.00202  -0.00195   0.00007   1.07815
   D32       -0.99846   0.00001   0.00201  -0.00190   0.00012  -0.99834
   D33       -3.08750   0.00001   0.00203  -0.00194   0.00009  -3.08741
   D34        0.92185   0.00000   0.00023   0.00040   0.00063   0.92248
   D35       -1.20119  -0.00001   0.00031  -0.00002   0.00029  -1.20090
   D36        3.00371  -0.00001   0.00019   0.00009   0.00028   3.00399
   D37       -3.11816   0.00002   0.00054   0.00045   0.00099  -3.11717
   D38        1.04198   0.00000   0.00062   0.00003   0.00065   1.04264
   D39       -1.03630   0.00000   0.00050   0.00014   0.00064  -1.03566
   D40       -1.07115   0.00001   0.00047   0.00021   0.00068  -1.07047
   D41        3.08899  -0.00001   0.00055  -0.00020   0.00035   3.08934
   D42        1.01071  -0.00001   0.00043  -0.00010   0.00034   1.01104
   D43        3.09385   0.00003   0.00047  -0.00067  -0.00020   3.09364
   D44       -0.00726   0.00000  -0.00021   0.00088   0.00067  -0.00659
   D45        1.36560   0.00009  -0.00964   0.01601   0.00635   1.37195
   D46       -0.77464   0.00005  -0.01066   0.01670   0.00606  -0.76859
   D47       -2.78632   0.00000  -0.01063   0.01626   0.00561  -2.78071
   D48       -1.71410   0.00015  -0.00515   0.02623   0.02112  -1.69299
   D49        2.48051   0.00015  -0.00360   0.02505   0.02147   2.50198
   D50        0.42602   0.00010  -0.00061   0.02250   0.02191   0.44792
   D51        2.36036   0.00006  -0.00678   0.02745   0.02066   2.38102
   D52        0.27178   0.00006  -0.00523   0.02627   0.02101   0.29280
   D53       -1.78271   0.00001  -0.00224   0.02372   0.02145  -1.76126
   D54        0.36614   0.00010  -0.00464   0.02502   0.02040   0.38654
   D55       -1.72243   0.00010  -0.00309   0.02384   0.02075  -1.70168
   D56        2.50626   0.00005  -0.00010   0.02128   0.02119   2.52745
   D57       -3.12176   0.00013   0.00626   0.00926   0.01550  -3.10625
   D58        1.04763   0.00003   0.00638   0.00843   0.01481   1.06244
   D59       -0.94947   0.00001   0.00835   0.00667   0.01501  -0.93446
   D60       -0.93898   0.00000  -0.00211   0.00010  -0.00201  -0.94099
   D61       -3.00808   0.00000  -0.00152   0.00026  -0.00126  -3.00934
   D62        1.12500  -0.00001  -0.00300  -0.00011  -0.00312   1.12189
   D63       -3.07209  -0.00001  -0.00213  -0.00022  -0.00236  -3.07445
   D64        1.14200  -0.00002  -0.00155  -0.00006  -0.00160   1.14039
   D65       -1.00811  -0.00003  -0.00303  -0.00043  -0.00346  -1.01157
   D66        1.14159   0.00000  -0.00233   0.00014  -0.00219   1.13940
   D67       -0.92750  -0.00001  -0.00174   0.00030  -0.00144  -0.92894
   D68       -3.07761  -0.00002  -0.00323  -0.00007  -0.00330  -3.08091
   D69       -3.10753  -0.00002  -0.00414  -0.00257  -0.00670  -3.11424
   D70        1.05684  -0.00003  -0.00456  -0.00272  -0.00728   1.04956
   D71       -1.04325  -0.00002  -0.00441  -0.00261  -0.00702  -1.05027
   D72       -1.04683  -0.00003  -0.00480  -0.00255  -0.00735  -1.05418
   D73        3.11754  -0.00004  -0.00523  -0.00270  -0.00793   3.10961
   D74        1.01746  -0.00003  -0.00507  -0.00259  -0.00767   1.00979
   D75        1.09628   0.00005  -0.00415  -0.00236  -0.00651   1.08977
   D76       -1.02253   0.00004  -0.00458  -0.00251  -0.00709  -1.02962
   D77       -3.12261   0.00005  -0.00442  -0.00241  -0.00683  -3.12944
   D78        1.37836  -0.00005  -0.00350  -0.00445  -0.00794   1.37041
   D79       -0.77502   0.00001  -0.00309  -0.00332  -0.00641  -0.78143
   D80       -2.81920   0.00002  -0.00303  -0.00457  -0.00760  -2.82681
   D81       -0.68919  -0.00007  -0.00268  -0.00456  -0.00724  -0.69643
   D82       -2.84257  -0.00001  -0.00227  -0.00343  -0.00570  -2.84827
   D83        1.39643   0.00000  -0.00222  -0.00468  -0.00690   1.38953
   D84       -2.81406  -0.00009  -0.00335  -0.00452  -0.00787  -2.82192
   D85        1.31576  -0.00003  -0.00295  -0.00338  -0.00633   1.30942
   D86       -0.72843  -0.00002  -0.00289  -0.00464  -0.00753  -0.73596
   D87       -3.09823   0.00003   0.00138  -0.00073   0.00065  -3.09758
   D88        0.01099  -0.00003   0.00044  -0.00039   0.00005   0.01103
   D89       -2.70775   0.00022   0.02155  -0.01300   0.00856  -2.69920
   D90       -0.63898   0.00007   0.01963  -0.01061   0.00902  -0.62996
   D91        1.40214   0.00016   0.01957  -0.00963   0.00993   1.41207
   D92       -0.46286   0.00030   0.01982  -0.01329   0.00654  -0.45632
   D93        1.60592   0.00016   0.01791  -0.01090   0.00700   1.61292
   D94       -2.63615   0.00025   0.01784  -0.00993   0.00791  -2.62824
   D95        1.47561   0.00009   0.02123  -0.01384   0.00740   1.48301
   D96       -2.73880  -0.00006   0.01931  -0.01145   0.00786  -2.73094
   D97       -0.69768   0.00003   0.01925  -0.01047   0.00877  -0.68891
   D98       -0.63180   0.00000  -0.02296   0.00278  -0.02018  -0.65198
   D99        2.54195   0.00005  -0.02198   0.00243  -0.01955   2.52240
   D100      -2.86904  -0.00010  -0.02150   0.00355  -0.01795  -2.88699
   D101       0.30471  -0.00004  -0.02052   0.00320  -0.01732   0.28739
   D102       1.44822   0.00008  -0.02299   0.00455  -0.01844   1.42978
   D103      -1.66122   0.00013  -0.02201   0.00420  -0.01781  -1.67903
         Item               Value     Threshold  Converged?
 Maximum Force            0.000447     0.000450     YES
 RMS     Force            0.000084     0.000300     YES
 Maximum Displacement     0.099914     0.001800     NO 
 RMS     Displacement     0.021612     0.001200     NO 
 Predicted change in Energy=-1.844085D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Jul 25 08:26:30 2021, MaxMem=  4294967296 cpu:       108.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.888112   -0.235629    0.453279
      2          6           0       -4.036170   -0.983214   -0.256616
      3          6           0       -5.355032   -0.218700   -0.223317
      4          1           0       -5.609384    0.082216    0.788859
      5          1           0       -6.151036   -0.859173   -0.589735
      6          1           0       -5.323686    0.667707   -0.845056
      7          6           0       -3.673035   -1.417698   -1.673206
      8          1           0       -2.747289   -1.985533   -1.713455
      9          1           0       -3.573519   -0.562217   -2.335034
     10          1           0       -4.455050   -2.054086   -2.073405
     11          6           0       -2.255070    0.899450   -0.325644
     12          8           0       -1.062069    1.076435   -0.377814
     13          7           0       -1.808515   -1.142697    0.884190
     14          1           0       -2.093866   -1.612792    1.729351
     15          1           0       -1.663023   -1.865075    0.192850
     16         29           0       -0.031089   -0.217347    1.165919
     17          1           0        4.397891   -0.661338    0.416817
     18          1           0        4.236343    1.326979    1.880208
     19          1           0        4.218371    2.382645    0.470816
     20          6           0        4.562022    1.423378    0.850626
     21          6           0        4.088565    0.276820   -0.040605
     22          1           0        4.477099    1.349773   -1.875251
     23          6           0        4.750888    0.405101   -1.411054
     24          1           0        4.482287   -0.396501   -2.084218
     25          8           0        2.592072   -1.642762   -1.595284
     26          6           0        2.547711    0.265907   -0.151306
     27          1           0        5.646334    1.442172    0.859071
     28          7           0        1.834961    0.569069    1.102540
     29          6           0        1.937392   -1.023248   -0.663855
     30          8           0        0.871294   -1.431727   -0.244454
     31          1           0        2.110259   -2.423777   -1.881829
     32          1           0        5.829187    0.396579   -1.291429
     33         17           0       -0.566093    0.648723    3.211968
     34          1           0       -4.174325   -1.879320    0.344569
     35          1           0       -3.283088    0.231906    1.351207
     36          8           0       -3.114638    1.701328   -0.897578
     37          1           0       -2.651484    2.419170   -1.336431
     38          1           0        2.248618    1.020919   -0.876276
     39          1           0        2.327991    0.177952    1.892633
     40          1           0        1.803999    1.564022    1.258797
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543008   0.000000
     3  C    2.558078   1.524791   0.000000
     4  H    2.760247   2.168677   1.086161   0.000000
     5  H    3.481861   2.144530   1.085399   1.755028   0.000000
     6  H    2.904085   2.174740   1.083170   1.759006   1.755294
     7  C    2.556429   1.525572   2.523665   3.472888   2.761584
     8  H    2.788679   2.188204   3.484614   4.327672   3.757249
     9  H    2.889832   2.170508   2.784087   3.784012   3.126954
    10  H    3.485142   2.150105   2.757071   3.753510   2.550581
    11  C    1.515212   2.592587   3.297043   3.627866   4.282645
    12  O    2.397219   3.619686   4.486733   4.798716   5.448768
    13  N    1.474444   2.507852   3.828592   3.994509   4.594597
    14  H    2.038569   2.848330   4.048655   4.014529   4.733575
    15  H    2.055179   2.571289   4.063825   4.440826   4.665462
    16  Cu   2.944617   4.318662   5.502213   5.599044   6.399064
    17  H    7.298520   8.467025   9.783926  10.041755  10.598686
    18  H    7.432074   8.850847   9.940242   9.983928  10.898510
    19  H    7.573491   8.944027   9.944790  10.098410  10.915986
    20  C    7.642950   8.997032  10.109290  10.259631  11.047818
    21  C    7.012884   8.224699   9.458353   9.735301  10.317046
    22  H    7.885549   8.974328  10.092561  10.509106  10.931113
    23  C    7.889271   8.970649  10.194581  10.596184  11.005676
    24  H    7.796636   8.732037  10.013361  10.503597  10.747794
    25  O    6.017396   6.794162   8.189427   8.713413   8.835557
    26  C    5.492288   6.702155   7.917914   8.213151   8.782153
    27  H    8.707263  10.043811  11.178555  11.337794  12.106740
    28  N    4.834924   6.223108   7.353534   7.466839   8.287328
    29  C    5.015358   5.987562   7.349886   7.764423   8.090431
    30  O    4.006321   4.927932   6.343423   6.734905   7.054087
    31  H    5.935017   6.518829   7.958869   8.544323   8.506849
    32  H    8.912630  10.014986  11.251941  11.630448  12.066276
    33  Cl   3.712710   5.170660   5.957141   5.623803   6.922303
    34  H    2.089948   1.087895   2.115235   2.470711   2.412676
    35  H    1.086679   2.151452   2.641045   2.397977   3.630817
    36  O    2.372327   2.909780   3.026632   3.418969   3.983797
    37  H    3.210454   3.828782   3.937836   4.327515   4.853035
    38  H    5.452763   6.625639   7.731656   8.087152   8.612261
    39  H    5.426834   6.816901   7.978936   8.014325   8.895599
    40  H    5.089549   6.549234   7.525057   7.574618   8.518892
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785568   0.000000
     8  H    3.798896   1.086767   0.000000
     9  H    2.606881   1.086171   1.759217   0.000000
    10  H    3.109908   1.084757   1.746628   1.752490   0.000000
    11  C    3.120881   3.032445   3.239047   2.812903   4.076513
    12  O    4.306594   3.836129   3.741598   3.580959   4.918081
    13  N    4.315585   3.176843   2.887807   3.716933   4.072118
    14  H    4.718048   3.756226   3.524034   4.451101   4.497876
    15  H    4.570851   2.778932   2.196393   3.426022   3.600980
    16  Cu   5.730525   4.771294   4.335323   4.992436   5.782583
    17  H    9.892812   8.371388   7.572659   8.433617   9.301372
    18  H    9.962723   9.094959   8.523982   9.073658  10.129313
    19  H    9.783832   9.017412   8.507200   8.789685  10.069056
    20  C   10.058509   9.069598   8.462932   8.959802  10.097045
    21  C    9.454650   8.110439   7.392264   8.042134   9.086185
    22  H    9.878355   8.609553   7.958783   8.287313   9.560795
    23  C   10.093877   8.622865   7.875865   8.431204   9.551734
    24  H    9.941084   8.229280   7.411427   8.061413   9.089758
    25  O    8.280117   6.269633   5.351658   6.303120   7.075289
    26  C    7.912118   6.621811   5.962073   6.551634   7.623352
    27  H   11.128574  10.071838   9.424434   9.961203  11.084277
    28  N    7.419507   6.479971   5.954228   6.507563   7.518764
    29  C    7.457574   5.714130   4.896314   5.777156   6.626672
    30  O    6.568570   4.763660   3.944465   4.988279   5.665892
    31  H    8.117616   5.873858   4.880182   5.998010   6.578499
    32  H   11.165094   9.681403   8.911145   9.508905  10.601074
    33  Cl   6.252558   6.147203   5.996391   6.424968   7.096783
    34  H    3.037034   2.129742   2.506626   3.045652   2.440481
    35  H    3.029444   3.467034   3.820506   3.781977   4.281031
    36  O    2.439472   3.262166   3.793883   2.720384   4.157212
    37  H    3.232605   3.984788   4.421847   3.276587   4.879140
    38  H    7.580601   6.453521   5.890561   6.207381   7.471810
    39  H    8.141435   7.160561   6.591132   7.297181   8.168299
    40  H    7.485551   6.890951   6.492138   6.808393   7.960526
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207186   0.000000
    13  N    2.415258   2.659771   0.000000
    14  H    3.249669   3.568850   1.008321   0.000000
    15  H    2.874361   3.056024   1.010420   1.615583   0.000000
    16  Cu   2.901394   2.262720   2.023583   2.553384   2.514971
    17  H    6.873805   5.784674   6.242566   6.691107   6.183351
    18  H    6.869280   5.764947   6.605427   6.981157   6.916568
    19  H    6.688771   5.505398   6.994446   7.575735   7.260247
    20  C    6.937641   5.767134   6.868014   7.368265   7.070911
    21  C    6.380488   5.223229   6.135620   6.702673   6.141903
    22  H    6.922873   5.744511   7.303141   8.059002   7.232799
    23  C    7.106754   5.942116   7.119663   7.796454   6.990312
    24  H    7.082658   5.985084   6.995887   7.698601   6.716143
    25  O    5.618685   4.714766   5.075729   5.745617   4.620896
    26  C    4.847522   3.706585   4.693945   5.348889   4.731787
    27  H    8.008138   6.831275   7.890307   8.366652   8.050368
    28  N    4.344791   3.292666   4.031468   4.537520   4.357577
    29  C    4.624705   3.672500   4.054939   4.725043   3.795472
    30  O    3.900658   3.169630   2.922114   3.566631   2.608023
    31  H    5.702775   4.957540   4.964757   5.601159   4.342130
    32  H    8.157256   6.984719   8.089325   8.714209   7.965637
    33  Cl   3.928130   3.649036   3.189255   3.105912   4.078910
    34  H    3.443006   4.352524   2.535914   2.513359   2.515921
    35  H    2.077081   2.938651   2.069300   2.227140   2.892012
    36  O    1.307278   2.207643   3.601268   4.350417   4.001931
    37  H    1.867722   2.290879   4.281197   5.095751   4.655160
    38  H    4.538850   3.348462   4.923495   5.708142   4.977241
    39  H    5.142545   4.177884   4.457775   4.773494   4.794937
    40  H    4.407738   3.336253   4.529561   5.050437   4.991512
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.513773   0.000000
    18  H    4.594141   2.474069   0.000000
    19  H    5.030013   3.049750   1.761005   0.000000
    20  C    4.887541   2.135689   1.084159   1.087449   0.000000
    21  C    4.321047   1.088603   2.194128   2.170922   1.527432
    22  H    5.659358   3.050314   3.763238   2.576393   2.728193
    23  C    5.467681   2.145463   3.456447   2.781311   2.487519
    24  H    5.564714   2.516434   4.329844   3.784376   3.454218
    25  O    4.066574   2.876235   4.858193   4.808069   4.389122
    26  C    2.935783   2.146093   2.846824   2.767440   2.530031
    27  H    5.922945   2.485749   1.744724   1.753371   1.084507
    28  N    2.025983   2.924505   2.635495   3.060846   2.868827
    29  C    2.805791   2.711620   4.157042   4.253287   3.894652
    30  O    2.068372   3.669832   4.842335   5.124839   4.792943
    31  H    4.329257   3.690966   5.722004   5.751588   5.317711
    32  H    6.384222   2.466961   3.669070   3.105591   2.692289
    33  Cl   2.285306   5.845534   5.029613   5.780268   5.698561
    34  H    4.539073   8.658614   9.131149   9.413694   9.353485
    35  H    3.288109   7.788993   7.617144   7.853194   7.950846
    36  O    4.177034   7.984230   7.867221   7.490642   7.878109
    37  H    4.481010   7.890317   7.679962   7.103688   7.603256
    38  H    3.301655   3.020174   3.412174   2.747523   2.914790
    39  H    2.499927   2.677112   2.227605   3.233538   2.761840
    40  H    2.559189   3.519862   2.521634   2.668379   2.791608
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160582   0.000000
    23  C    1.527501   1.087586   0.000000
    24  H    2.187403   1.758740   1.080677   0.000000
    25  O    2.888133   3.547812   2.981304   2.316276   0.000000
    26  C    1.544864   2.805226   2.541718   2.813808   2.393754
    27  H    2.143386   2.975259   2.651567   3.660420   4.986902
    28  N    2.543801   4.056801   3.853268   4.253949   3.569828
    29  C    2.589626   3.680872   3.242568   2.981062   1.296134
    30  O    3.648496   4.837156   4.448163   4.182786   2.197807
    31  H    3.820605   4.454397   3.898346   3.126872   0.961372
    32  H    2.146780   1.754300   1.084947   1.752607   3.837988
    33  Cl   5.690640   7.197573   7.049963   7.391090   6.191493
    34  H    8.548254   9.497462   9.378712   9.112337   7.042948
    35  H    7.502028   8.478217   8.497344   8.514581   6.834742
    36  O    7.392548   7.662500   7.988140   7.970086   6.651036
    37  H    7.190069   7.228460   7.671842   7.705704   6.637860
    38  H    2.153471   2.464188   2.631839   2.908175   2.780312
    39  H    2.616640   4.493193   4.103216   4.559203   3.943388
    40  H    2.926530   4.124757   4.141903   4.710905   4.364665
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.464957   0.000000
    28  N    1.473787   3.917671   0.000000
    29  C    1.515624   4.706787   2.380360   0.000000
    30  O    2.387679   5.681379   2.597351   1.216272   0.000000
    31  H    3.228076   5.912860   4.235489   1.864088   2.280393
    32  H    3.476354   2.398197   4.659901   4.189967   5.386981
    33  Cl   4.599341   6.690286   3.197044   4.907640   4.282664
    34  H    7.073447  10.379902   6.533043   6.253229   5.099564
    35  H    6.021372   9.024495   5.135167   5.734919   4.751073
    36  O    5.888935   8.939105   5.457198   5.744646   5.111777
    37  H    5.750886   8.638781   5.431358   5.775846   5.332147
    38  H    1.088615   3.838405   2.071471   2.078606   2.883001
    39  H    2.057596   3.698364   1.010099   2.851505   3.046339
    40  H    2.055870   3.864992   1.007624   3.226197   3.479112
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.704615   0.000000
    33  Cl   6.523027   7.825839   0.000000
    34  H    6.689490  10.388766   5.256645   0.000000
    35  H    6.825933   9.489162   3.319372   2.502978   0.000000
    36  O    6.729397   9.047071   4.948881   3.935341   2.691581
    37  H    6.813647   8.718640   5.307662   4.860229   3.522279
    38  H    3.591130   3.658227   4.977436   7.152346   6.015313
    39  H    4.589441   4.737554   3.215275   6.993497   5.637399
    40  H    5.085260   4.905987   3.204682   6.959366   5.259423
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960417   0.000000
    38  H    5.406286   5.116430   0.000000
    39  H    6.303029   6.343902   2.895471   0.000000
    40  H    5.372318   5.226645   2.247484   1.611678   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.45D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.791752    0.144371    0.083728
      2          6           0       -3.984820   -0.758638    0.460605
      3          6           0       -5.254128   -0.422842   -0.314692
      4          1           0       -5.487754    0.635708   -0.246608
      5          1           0       -6.088631   -0.975216    0.105520
      6          1           0       -5.169419   -0.686852   -1.361775
      7          6           0       -3.651525   -2.245071    0.378151
      8          1           0       -2.762510   -2.507692    0.945376
      9          1           0       -3.500745   -2.559181   -0.650619
     10          1           0       -4.471872   -2.827850    0.783240
     11          6           0       -2.091470   -0.191633   -1.217262
     12          8           0       -0.889937   -0.205227   -1.333149
     13          7           0       -1.769220    0.196577    1.144712
     14          1           0       -2.081474    0.824105    1.869569
     15          1           0       -1.669605   -0.710682    1.578194
     16         29           0        0.062215    0.748604    0.484409
     17          1           0        4.454225   -0.214276    0.880968
     18          1           0        4.417740    1.866997   -0.456188
     19          1           0        4.462272    0.929428   -1.946195
     20          6           0        4.746955    0.932658   -0.896675
     21          6           0        4.202371   -0.298323   -0.174760
     22          1           0        4.652969   -1.636300   -1.810270
     23          6           0        4.868964   -1.547418   -0.748060
     24          1           0        4.550431   -2.456262   -0.257752
     25          8           0        2.588021   -2.401013    0.971488
     26          6           0        2.663571   -0.369129   -0.291762
     27          1           0        5.830383    0.921624   -0.849600
     28          7           0        1.972969    0.926666   -0.165144
     29          6           0        1.974271   -1.294388    0.691029
     30          8           0        0.885802   -1.023803    1.161493
     31          1           0        2.058611   -2.936535    1.569131
     32          1           0        5.944904   -1.464296   -0.636010
     33         17           0       -0.415007    2.981117    0.380652
     34          1           0       -4.176767   -0.514760    1.503292
     35          1           0       -3.155690    1.159206   -0.052388
     36          8           0       -2.901100   -0.418323   -2.218305
     37          1           0       -2.395448   -0.582126   -3.018233
     38          1           0        2.410211   -0.768701   -1.272186
     39          1           0        2.442384    1.512637    0.510569
     40          1           0        2.003503    1.429232   -1.037957
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5476987      0.1850288      0.1617413
 Leave Link  202 at Sun Jul 25 08:26:30 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2150.9024384566 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2745
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.12D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     190
 GePol: Fraction of low-weight points (<1% of avg)   =       6.92%
 GePol: Cavity surface area                          =    371.284 Ang**2
 GePol: Cavity volume                                =    401.733 Ang**3
 Leave Link  301 at Sun Jul 25 08:26:30 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.75D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   593   593   593   593   593 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sun Jul 25 08:26:32 2021, MaxMem=  4294967296 cpu:        23.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Jul 25 08:26:32 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999987    0.004951    0.000761    0.000910 Ang=   0.58 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75906793778    
 Leave Link  401 at Sun Jul 25 08:26:40 2021, MaxMem=  4294967296 cpu:       121.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22605075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2719.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.10D-15 for   2194   1321.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2728.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.72D-08 for   2483   2471.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.66D-15 for   2134.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.95D-15 for   1943    465.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   2696.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.59D-16 for   2702    702.
 E= -2905.10394992823    
 DIIS: error= 8.28D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10394992823     IErMin= 1 ErrMin= 8.28D-04
 ErrMax= 8.28D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-03 BMatP= 5.20D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.28D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.471 Goal=   None    Shift=    0.000
 Gap=     0.470 Goal=   None    Shift=    0.000
 RMSDP=5.30D-04 MaxDP=8.36D-02              OVMax= 7.23D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.25D-04    CP:  1.00D+00
 E= -2905.10573019712     Delta-E=       -0.001780268893 Rises=F Damp=F
 DIIS: error= 2.08D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10573019712     IErMin= 2 ErrMin= 2.08D-04
 ErrMax= 2.08D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 5.20D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03
 Coeff-Com: -0.974D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.972D-01 0.110D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.45D-05 MaxDP=5.63D-03 DE=-1.78D-03 OVMax= 2.19D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.13D-05    CP:  1.00D+00  1.07D+00
 E= -2905.10579287674     Delta-E=       -0.000062679621 Rises=F Damp=F
 DIIS: error= 7.90D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10579287674     IErMin= 3 ErrMin= 7.90D-05
 ErrMax= 7.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-05 BMatP= 1.23D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.431D-01 0.357D+00 0.686D+00
 Coeff:     -0.431D-01 0.357D+00 0.686D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.62D-05 MaxDP=2.95D-03 DE=-6.27D-05 OVMax= 8.93D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.56D-05    CP:  1.00D+00  1.07D+00  1.01D+00
 E= -2905.10579860467     Delta-E=       -0.000005727932 Rises=F Damp=F
 DIIS: error= 4.95D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10579860467     IErMin= 4 ErrMin= 4.95D-05
 ErrMax= 4.95D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-06 BMatP= 3.11D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.382D-03-0.595D-01 0.338D+00 0.722D+00
 Coeff:     -0.382D-03-0.595D-01 0.338D+00 0.722D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.79D-06 MaxDP=2.61D-03 DE=-5.73D-06 OVMax= 4.42D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.64D-06    CP:  1.00D+00  1.07D+00  1.12D+00  7.95D-01
 E= -2905.10580068870     Delta-E=       -0.000002084028 Rises=F Damp=F
 DIIS: error= 1.53D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10580068870     IErMin= 5 ErrMin= 1.53D-05
 ErrMax= 1.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-07 BMatP= 9.31D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.262D-02-0.509D-01 0.105D+00 0.318D+00 0.625D+00
 Coeff:      0.262D-02-0.509D-01 0.105D+00 0.318D+00 0.625D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.50D-06 MaxDP=3.57D-04 DE=-2.08D-06 OVMax= 1.44D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.31D-06    CP:  1.00D+00  1.07D+00  1.12D+00  8.23D-01  8.76D-01
 E= -2905.10580093638     Delta-E=       -0.000000247678 Rises=F Damp=F
 DIIS: error= 1.30D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10580093638     IErMin= 6 ErrMin= 1.30D-05
 ErrMax= 1.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 7.74D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.815D-03-0.390D-02-0.344D-01-0.461D-01 0.187D+00 0.896D+00
 Coeff:      0.815D-03-0.390D-02-0.344D-01-0.461D-01 0.187D+00 0.896D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.54D-06 MaxDP=3.04D-04 DE=-2.48D-07 OVMax= 1.97D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.03D-06    CP:  1.00D+00  1.07D+00  1.12D+00  8.40D-01  9.18D-01
                    CP:  1.37D+00
 E= -2905.10580106946     Delta-E=       -0.000000133084 Rises=F Damp=F
 DIIS: error= 1.14D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10580106946     IErMin= 7 ErrMin= 1.14D-05
 ErrMax= 1.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-08 BMatP= 1.42D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.146D-03 0.895D-02-0.383D-01-0.891D-01-0.407D-01 0.458D+00
 Coeff-Com:  0.701D+00
 Coeff:     -0.146D-03 0.895D-02-0.383D-01-0.891D-01-0.407D-01 0.458D+00
 Coeff:      0.701D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.33D-07 MaxDP=7.09D-05 DE=-1.33D-07 OVMax= 1.57D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.38D-07    CP:  1.00D+00  1.07D+00  1.12D+00  8.38D-01  9.80D-01
                    CP:  1.54D+00  1.15D+00
 E= -2905.10580114732     Delta-E=       -0.000000077857 Rises=F Damp=F
 DIIS: error= 1.04D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10580114732     IErMin= 8 ErrMin= 1.04D-05
 ErrMax= 1.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-08 BMatP= 8.03D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.463D-03 0.692D-02-0.403D-02-0.250D-01-0.109D+00-0.196D+00
 Coeff-Com:  0.367D+00 0.960D+00
 Coeff:     -0.463D-03 0.692D-02-0.403D-02-0.250D-01-0.109D+00-0.196D+00
 Coeff:      0.367D+00 0.960D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.88D-07 MaxDP=1.10D-04 DE=-7.79D-08 OVMax= 2.19D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.66D-07    CP:  1.00D+00  1.07D+00  1.12D+00  8.31D-01  1.02D+00
                    CP:  1.68D+00  1.49D+00  1.79D+00
 E= -2905.10580123619     Delta-E=       -0.000000088869 Rises=F Damp=F
 DIIS: error= 8.59D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10580123619     IErMin= 9 ErrMin= 8.59D-06
 ErrMax= 8.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-08 BMatP= 4.88D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.317D-04-0.715D-02 0.370D-01 0.811D-01 0.324D-02-0.521D+00
 Coeff-Com: -0.527D+00 0.258D+00 0.167D+01
 Coeff:      0.317D-04-0.715D-02 0.370D-01 0.811D-01 0.324D-02-0.521D+00
 Coeff:     -0.527D+00 0.258D+00 0.167D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.46D-06 MaxDP=1.89D-04 DE=-8.89D-08 OVMax= 4.24D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.79D-07    CP:  1.00D+00  1.07D+00  1.11D+00  8.22D-01  1.05D+00
                    CP:  1.80D+00  2.16D+00  3.00D+00  2.49D+00
 E= -2905.10580136290     Delta-E=       -0.000000126714 Rises=F Damp=F
 DIIS: error= 5.51D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10580136290     IErMin=10 ErrMin= 5.51D-06
 ErrMax= 5.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 3.07D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.548D-03-0.115D-01 0.213D-01 0.648D-01 0.117D+00-0.223D-01
 Coeff-Com: -0.637D+00-0.856D+00 0.700D+00 0.162D+01
 Coeff:      0.548D-03-0.115D-01 0.213D-01 0.648D-01 0.117D+00-0.223D-01
 Coeff:     -0.637D+00-0.856D+00 0.700D+00 0.162D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.02D-06 MaxDP=2.05D-04 DE=-1.27D-07 OVMax= 5.75D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.31D-06    CP:  1.00D+00  1.07D+00  1.11D+00  8.22D-01  1.07D+00
                    CP:  1.90D+00  2.97D+00  3.00D+00  3.00D+00  2.91D+00
 E= -2905.10580144558     Delta-E=       -0.000000082678 Rises=F Damp=F
 DIIS: error= 1.44D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10580144558     IErMin=11 ErrMin= 1.44D-06
 ErrMax= 1.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 1.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.939D-04-0.704D-03-0.283D-02-0.346D-02 0.179D-01 0.878D-01
 Coeff-Com: -0.786D-02-0.178D+00-0.213D+00 0.268D+00 0.103D+01
 Coeff:      0.939D-04-0.704D-03-0.283D-02-0.346D-02 0.179D-01 0.878D-01
 Coeff:     -0.786D-02-0.178D+00-0.213D+00 0.268D+00 0.103D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.96D-07 MaxDP=5.18D-05 DE=-8.27D-08 OVMax= 1.37D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.24D-07    CP:  1.00D+00  1.07D+00  1.11D+00  8.20D-01  1.06D+00
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.23D+00
 E= -2905.10580145013     Delta-E=       -0.000000004551 Rises=F Damp=F
 DIIS: error= 6.08D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10580145013     IErMin=12 ErrMin= 6.08D-07
 ErrMax= 6.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-10 BMatP= 1.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.382D-04 0.134D-02-0.406D-02-0.104D-01-0.910D-02 0.374D-01
 Coeff-Com:  0.883D-01 0.441D-01-0.186D+00-0.115D+00 0.443D+00 0.711D+00
 Coeff:     -0.382D-04 0.134D-02-0.406D-02-0.104D-01-0.910D-02 0.374D-01
 Coeff:      0.883D-01 0.441D-01-0.186D+00-0.115D+00 0.443D+00 0.711D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.12D-07 MaxDP=2.38D-05 DE=-4.55D-09 OVMax= 2.37D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.22D-08    CP:  1.00D+00  1.07D+00  1.11D+00  8.22D-01  1.06D+00
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.27D+00  1.14D+00
 E= -2905.10580145044     Delta-E=       -0.000000000307 Rises=F Damp=F
 DIIS: error= 6.02D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10580145044     IErMin=13 ErrMin= 6.02D-07
 ErrMax= 6.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 4.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.203D-04 0.368D-03-0.435D-03-0.164D-02-0.429D-02-0.495D-02
 Coeff-Com:  0.181D-01 0.354D-01-0.975D-02-0.592D-01-0.507D-01 0.143D+00
 Coeff-Com:  0.934D+00
 Coeff:     -0.203D-04 0.368D-03-0.435D-03-0.164D-02-0.429D-02-0.495D-02
 Coeff:      0.181D-01 0.354D-01-0.975D-02-0.592D-01-0.507D-01 0.143D+00
 Coeff:      0.934D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.06D-08 MaxDP=1.08D-05 DE=-3.07D-10 OVMax= 6.47D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.91D-08    CP:  1.00D+00  1.07D+00  1.11D+00  8.22D-01  1.06D+00
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.28D+00  1.19D+00  1.39D+00
 E= -2905.10580145071     Delta-E=       -0.000000000266 Rises=F Damp=F
 DIIS: error= 5.56D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10580145071     IErMin=14 ErrMin= 5.56D-07
 ErrMax= 5.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 1.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.153D-04-0.665D-03 0.223D-02 0.553D-02 0.388D-02-0.233D-01
 Coeff-Com: -0.463D-01-0.118D-01 0.103D+00 0.501D-01-0.281D+00-0.379D+00
 Coeff-Com:  0.325D+00 0.125D+01
 Coeff:      0.153D-04-0.665D-03 0.223D-02 0.553D-02 0.388D-02-0.233D-01
 Coeff:     -0.463D-01-0.118D-01 0.103D+00 0.501D-01-0.281D+00-0.379D+00
 Coeff:      0.325D+00 0.125D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.14D-08 MaxDP=6.77D-06 DE=-2.66D-10 OVMax= 1.17D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.49D-08    CP:  1.00D+00  1.07D+00  1.11D+00  8.21D-01  1.06D+00
                    CP:  1.95D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.29D+00  1.25D+00  1.56D+00  1.71D+00
 E= -2905.10580145104     Delta-E=       -0.000000000335 Rises=F Damp=F
 DIIS: error= 4.35D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10580145104     IErMin=15 ErrMin= 4.35D-07
 ErrMax= 4.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-11 BMatP= 1.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.271D-04-0.649D-03 0.134D-02 0.388D-02 0.624D-02-0.311D-02
 Coeff-Com: -0.367D-01-0.433D-01 0.478D-01 0.850D-01-0.550D-01-0.302D+00
 Coeff-Com: -0.848D+00 0.486D+00 0.166D+01
 Coeff:      0.271D-04-0.649D-03 0.134D-02 0.388D-02 0.624D-02-0.311D-02
 Coeff:     -0.367D-01-0.433D-01 0.478D-01 0.850D-01-0.550D-01-0.302D+00
 Coeff:     -0.848D+00 0.486D+00 0.166D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.32D-08 MaxDP=1.19D-05 DE=-3.35D-10 OVMax= 2.10D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.75D-08    CP:  1.00D+00  1.07D+00  1.11D+00  8.20D-01  1.06D+00
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.30D+00  1.32D+00  1.89D+00  3.00D+00  2.30D+00
 E= -2905.10580145136     Delta-E=       -0.000000000322 Rises=F Damp=F
 DIIS: error= 2.42D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10580145136     IErMin=16 ErrMin= 2.42D-07
 ErrMax= 2.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-11 BMatP= 6.33D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.131D-05 0.172D-03-0.921D-03-0.207D-02 0.992D-04 0.142D-01
 Coeff-Com:  0.153D-01-0.119D-01-0.480D-01 0.445D-02 0.165D+00 0.124D+00
 Coeff-Com: -0.582D+00-0.641D+00 0.717D+00 0.125D+01
 Coeff:      0.131D-05 0.172D-03-0.921D-03-0.207D-02 0.992D-04 0.142D-01
 Coeff:      0.153D-01-0.119D-01-0.480D-01 0.445D-02 0.165D+00 0.124D+00
 Coeff:     -0.582D+00-0.641D+00 0.717D+00 0.125D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.01D-08 MaxDP=1.01D-05 DE=-3.22D-10 OVMax= 1.78D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.40D-08    CP:  1.00D+00  1.07D+00  1.11D+00  8.20D-01  1.07D+00
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.31D+00  1.36D+00  2.21D+00  3.00D+00  3.00D+00
                    CP:  1.95D+00
 E= -2905.10580145146     Delta-E=       -0.000000000102 Rises=F Damp=F
 DIIS: error= 7.07D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10580145146     IErMin=17 ErrMin= 7.07D-08
 ErrMax= 7.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-12 BMatP= 2.44D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.743D-05 0.267D-03-0.799D-03-0.204D-02-0.184D-02 0.698D-02
 Coeff-Com:  0.173D-01 0.778D-02-0.351D-01-0.221D-01 0.874D-01 0.140D+00
 Coeff-Com: -0.967D-02-0.411D+00-0.165D+00 0.529D+00 0.859D+00
 Coeff:     -0.743D-05 0.267D-03-0.799D-03-0.204D-02-0.184D-02 0.698D-02
 Coeff:      0.173D-01 0.778D-02-0.351D-01-0.221D-01 0.874D-01 0.140D+00
 Coeff:     -0.967D-02-0.411D+00-0.165D+00 0.529D+00 0.859D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.29D-08 MaxDP=2.85D-06 DE=-1.02D-10 OVMax= 5.83D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.22D-08    CP:  1.00D+00  1.07D+00  1.11D+00  8.19D-01  1.07D+00
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.31D+00  1.38D+00  2.24D+00  3.00D+00  3.00D+00
                    CP:  2.21D+00  1.43D+00
 E= -2905.10580145142     Delta-E=        0.000000000042 Rises=F Damp=F
 DIIS: error= 1.60D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2905.10580145146     IErMin=18 ErrMin= 1.60D-08
 ErrMax= 1.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-13 BMatP= 5.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.775D-07-0.411D-04 0.195D-03 0.457D-03 0.319D-04-0.305D-02
 Coeff-Com: -0.310D-02 0.203D-02 0.104D-01-0.515D-03-0.359D-01-0.293D-01
 Coeff-Com:  0.116D+00 0.148D+00-0.142D+00-0.273D+00-0.346D-01 0.124D+01
 Coeff:     -0.775D-07-0.411D-04 0.195D-03 0.457D-03 0.319D-04-0.305D-02
 Coeff:     -0.310D-02 0.203D-02 0.104D-01-0.515D-03-0.359D-01-0.293D-01
 Coeff:      0.116D+00 0.148D+00-0.142D+00-0.273D+00-0.346D-01 0.124D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.63D-09 MaxDP=1.56D-06 DE= 4.18D-11 OVMax= 1.42D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.70D-09    CP:  1.00D+00  1.07D+00  1.11D+00  8.19D-01  1.07D+00
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.31D+00  1.38D+00  2.27D+00  3.00D+00  3.00D+00
                    CP:  2.33D+00  1.53D+00  1.21D+00
 E= -2905.10580145148     Delta-E=       -0.000000000059 Rises=F Damp=F
 DIIS: error= 5.98D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10580145148     IErMin=19 ErrMin= 5.98D-09
 ErrMax= 5.98D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-14 BMatP= 5.46D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.880D-06-0.391D-04 0.132D-03 0.324D-03 0.231D-03-0.138D-02
 Coeff-Com: -0.253D-02-0.705D-03 0.598D-02 0.258D-02-0.161D-01-0.218D-01
 Coeff-Com:  0.202D-01 0.722D-01-0.292D-02-0.107D+00-0.105D+00 0.203D+00
 Coeff-Com:  0.952D+00
 Coeff:      0.880D-06-0.391D-04 0.132D-03 0.324D-03 0.231D-03-0.138D-02
 Coeff:     -0.253D-02-0.705D-03 0.598D-02 0.258D-02-0.161D-01-0.218D-01
 Coeff:      0.202D-01 0.722D-01-0.292D-02-0.107D+00-0.105D+00 0.203D+00
 Coeff:      0.952D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.21D-09 MaxDP=2.74D-07 DE=-5.91D-11 OVMax= 1.64D-07

 Error on total polarization charges =  0.01727
 SCF Done:  E(UBHandHLYP) =  -2905.10580145     A.U. after   19 cycles
            NFock= 19  Conv=0.22D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.900719327481D+03 PE=-1.117607860792D+04 EE= 3.219351040531D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Sun Jul 25 08:35:40 2021, MaxMem=  4294967296 cpu:      8569.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.11132563D+03


 **** Warning!!: The largest beta MO coefficient is  0.10930041D+03

 Leave Link  801 at Sun Jul 25 08:35:40 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sun Jul 25 08:35:41 2021, MaxMem=  4294967296 cpu:        22.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Jul 25 08:35:41 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Jul 25 08:50:05 2021, MaxMem=  4294967296 cpu:     13714.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 2.72D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.45D+01 5.15D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.28D-01 1.65D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.64D-03 7.56D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.60D-05 6.33D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.51D-07 5.04D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.88D-09 4.01D-06.
     34 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.58D-11 3.93D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.47D-13 4.58D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.84D-15 4.91D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.45D-16 1.34D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 3.27D-15 3.24D-09.
      1 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 6.98D-16 1.67D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   872 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.10 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Jul 25 10:16:19 2021, MaxMem=  4294967296 cpu:     82591.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Sun Jul 25 10:16:39 2021, MaxMem=  4294967296 cpu:       309.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Jul 25 10:16:40 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Jul 25 10:26:29 2021, MaxMem=  4294967296 cpu:      9404.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.30734973D-01-3.21686376D+00 4.36834732D-01
 Polarizability= 2.40740880D+02-4.84389443D+00 2.16950439D+02
                -6.48287494D+00-2.25818473D+00 1.93613007D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000012529    0.000004642    0.000037338
      2        6           0.000006730    0.000000642   -0.000001811
      3        6          -0.000002032    0.000002154   -0.000006661
      4        1           0.000001667    0.000001166   -0.000005215
      5        1           0.000001314    0.000001676   -0.000006705
      6        1           0.000000122    0.000000413   -0.000011214
      7        6           0.000017631    0.000004078   -0.000006937
      8        1          -0.000002224   -0.000019349   -0.000000154
      9        1           0.000001008   -0.000010727   -0.000011580
     10        1           0.000001473   -0.000007509    0.000000710
     11        6           0.000020239   -0.000079153    0.000023285
     12        8          -0.000033320    0.000016182    0.000000079
     13        7          -0.000013517    0.000038496   -0.000019497
     14        1          -0.000008448    0.000021871   -0.000016981
     15        1          -0.000005080    0.000031399    0.000026191
     16       29           0.000004784    0.000024305   -0.000005275
     17        1          -0.000008296    0.000015121    0.000004293
     18        1          -0.000028040    0.000001375    0.000000305
     19        1          -0.000008799    0.000019304   -0.000001635
     20        6          -0.000005121   -0.000003067    0.000006587
     21        6          -0.000000312   -0.000017513   -0.000010179
     22        1           0.000011701    0.000011953   -0.000005766
     23        6           0.000000641   -0.000012033    0.000000589
     24        1          -0.000000106   -0.000002534    0.000016221
     25        8          -0.000000247   -0.000027855    0.000011880
     26        6          -0.000023287   -0.000038300    0.000052716
     27        1           0.000003502    0.000004314    0.000004423
     28        7           0.000072722   -0.000093948   -0.000007889
     29        6           0.000003062    0.000071188   -0.000026877
     30        8          -0.000016407   -0.000009578   -0.000052272
     31        1           0.000003920   -0.000006376    0.000014825
     32        1          -0.000000077   -0.000001703    0.000004855
     33       17           0.000015750   -0.000009583    0.000035377
     34        1           0.000003409    0.000003761   -0.000009137
     35        1           0.000007424    0.000022148   -0.000005408
     36        8          -0.000021381    0.000005979   -0.000011763
     37        1          -0.000002666   -0.000001112   -0.000027092
     38        1           0.000014529   -0.000045405    0.000026924
     39        1          -0.000021139    0.000068443   -0.000024232
     40        1           0.000021400    0.000015135    0.000007680
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000093948 RMS     0.000022688
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Jul 25 10:26:30 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000207113 RMS     0.000034110
 Search for a local minimum.
 Step number  20 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .34110D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.36D-05 DEPred=-1.84D-05 R= 1.28D+00
 TightC=F SS=  1.41D+00  RLast= 9.50D-02 DXNew= 1.2000D+00 2.8501D-01
 Trust test= 1.28D+00 RLast= 9.50D-02 DXMaxT set to 7.14D-01
 ITU=  1  1  1  0 -1  0  0  1 -1  1  0  0  1  1  0 -1  1  1 -1  0
     Eigenvalues ---    0.00126   0.00163   0.00187   0.00210   0.00280
     Eigenvalues ---    0.00293   0.00331   0.00384   0.00437   0.00716
     Eigenvalues ---    0.01010   0.01296   0.01947   0.02029   0.02230
     Eigenvalues ---    0.02662   0.03605   0.03693   0.03777   0.03834
     Eigenvalues ---    0.04008   0.04093   0.04269   0.04382   0.04539
     Eigenvalues ---    0.04575   0.04709   0.04748   0.04782   0.04813
     Eigenvalues ---    0.04866   0.04883   0.04921   0.04930   0.05017
     Eigenvalues ---    0.05127   0.05221   0.05341   0.05662   0.05904
     Eigenvalues ---    0.05971   0.06208   0.06452   0.07080   0.08053
     Eigenvalues ---    0.08776   0.09572   0.10086   0.11254   0.11799
     Eigenvalues ---    0.12658   0.12692   0.12976   0.13145   0.13572
     Eigenvalues ---    0.13870   0.14271   0.14758   0.15030   0.15237
     Eigenvalues ---    0.15605   0.15951   0.16058   0.16086   0.17349
     Eigenvalues ---    0.18688   0.19123   0.19379   0.19980   0.20206
     Eigenvalues ---    0.20570   0.21862   0.25471   0.25881   0.26284
     Eigenvalues ---    0.27329   0.28859   0.30223   0.30644   0.31659
     Eigenvalues ---    0.32017   0.32927   0.34304   0.34519   0.34864
     Eigenvalues ---    0.34871   0.34929   0.35009   0.35020   0.35194
     Eigenvalues ---    0.35301   0.35490   0.35624   0.35686   0.35774
     Eigenvalues ---    0.36163   0.36319   0.36358   0.36523   0.38322
     Eigenvalues ---    0.39414   0.42828   0.46756   0.46856   0.47636
     Eigenvalues ---    0.47847   0.48626   0.51641   0.54996   0.55181
     Eigenvalues ---    0.75589   0.85608   0.88801   1.38306
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18   17
 RFO step:  Lambda=-5.61365426D-07.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  8.77D-05 SmlDif=  1.00D-05
 RMS Error=  0.1112724786D-03 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.82181    0.04279    0.11140    0.02400
 Iteration  1 RMS(Cart)=  0.00463835 RMS(Int)=  0.00000511
 Iteration  2 RMS(Cart)=  0.00001194 RMS(Int)=  0.00000143
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000143
 ITry= 1 IFail=0 DXMaxC= 1.93D-02 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91586   0.00001   0.00005  -0.00001   0.00004   2.91590
    R2        2.86334  -0.00006  -0.00004  -0.00014  -0.00017   2.86316
    R3        2.78629  -0.00002  -0.00006  -0.00006  -0.00012   2.78617
    R4        2.05352   0.00000  -0.00004   0.00004   0.00000   2.05352
    R5        2.88144   0.00000  -0.00002   0.00003   0.00000   2.88144
    R6        2.88291   0.00002   0.00003   0.00005   0.00008   2.88299
    R7        2.05582  -0.00001   0.00001  -0.00001   0.00000   2.05583
    R8        2.05255   0.00000   0.00000   0.00000   0.00000   2.05255
    R9        2.05111   0.00000   0.00000  -0.00001   0.00000   2.05110
   R10        2.04690   0.00000   0.00000  -0.00001  -0.00001   2.04688
   R11        2.05369   0.00001   0.00001   0.00000   0.00001   2.05371
   R12        2.05256   0.00000   0.00002  -0.00001   0.00001   2.05258
   R13        2.04989   0.00000  -0.00001   0.00001   0.00001   2.04990
   R14        2.28125  -0.00003  -0.00002   0.00001  -0.00002   2.28123
   R15        2.47040   0.00003   0.00004   0.00000   0.00004   2.47044
   R16        1.90545  -0.00002   0.00000  -0.00005  -0.00005   1.90540
   R17        1.90942  -0.00004   0.00003  -0.00008  -0.00006   1.90936
   R18        3.82402   0.00003   0.00019  -0.00009   0.00010   3.82412
   R19        3.82855   0.00000   0.00036  -0.00024   0.00012   3.82867
   R20        4.31860   0.00002   0.00011   0.00045   0.00056   4.31916
   R21        2.05716  -0.00002  -0.00002  -0.00003  -0.00004   2.05712
   R22        2.04876   0.00001  -0.00001   0.00001   0.00001   2.04877
   R23        2.05498   0.00002  -0.00001   0.00005   0.00004   2.05503
   R24        2.88643   0.00001  -0.00001   0.00005   0.00004   2.88647
   R25        2.04942   0.00000   0.00000   0.00000   0.00000   2.04943
   R26        2.88656   0.00000   0.00000  -0.00001  -0.00002   2.88654
   R27        2.91937  -0.00004   0.00008  -0.00014  -0.00006   2.91931
   R28        2.05524   0.00002   0.00000   0.00003   0.00004   2.05528
   R29        2.04218  -0.00001  -0.00001   0.00000  -0.00001   2.04217
   R30        2.05025   0.00000   0.00000   0.00001   0.00000   2.05025
   R31        2.44934   0.00000  -0.00004   0.00007   0.00003   2.44937
   R32        1.81673   0.00000   0.00001  -0.00001   0.00000   1.81673
   R33        2.78505  -0.00002   0.00007  -0.00017  -0.00010   2.78495
   R34        2.86411   0.00000  -0.00010   0.00000  -0.00010   2.86401
   R35        2.05718  -0.00005  -0.00004  -0.00005  -0.00009   2.05710
   R36        1.90881  -0.00005  -0.00005  -0.00006  -0.00011   1.90870
   R37        1.90413   0.00001   0.00001   0.00003   0.00005   1.90418
   R38        2.29842   0.00000   0.00004  -0.00004   0.00001   2.29843
   R39        1.81493   0.00001  -0.00001   0.00002   0.00001   1.81493
    A1        2.02338  -0.00003  -0.00024   0.00016  -0.00009   2.02329
    A2        1.96188  -0.00007  -0.00018  -0.00005  -0.00023   1.96165
    A3        1.89460   0.00003   0.00013  -0.00001   0.00012   1.89472
    A4        1.88093   0.00006  -0.00002  -0.00009  -0.00011   1.88082
    A5        1.82795  -0.00001   0.00023  -0.00015   0.00008   1.82802
    A6        1.86432   0.00002   0.00015   0.00014   0.00029   1.86461
    A7        1.97206   0.00000   0.00013   0.00001   0.00013   1.97220
    A8        1.96935   0.00001  -0.00016   0.00016   0.00000   1.96935
    A9        1.81247   0.00000  -0.00002  -0.00002  -0.00005   1.81243
   A10        1.94869   0.00000  -0.00001   0.00001   0.00001   1.94869
   A11        1.86616   0.00000   0.00003  -0.00005  -0.00002   1.86614
   A12        1.88470  -0.00001   0.00004  -0.00013  -0.00009   1.88460
   A13        1.94100   0.00000   0.00002  -0.00004  -0.00002   1.94099
   A14        1.90826   0.00000  -0.00001  -0.00003  -0.00004   1.90822
   A15        1.95276   0.00000  -0.00001   0.00005   0.00004   1.95280
   A16        1.88214   0.00000   0.00000   0.00001   0.00001   1.88215
   A17        1.89121   0.00000  -0.00001   0.00002   0.00001   1.89122
   A18        1.88634   0.00000   0.00000  -0.00001   0.00000   1.88634
   A19        1.96705   0.00000  -0.00001   0.00011   0.00010   1.96715
   A20        1.94259   0.00002  -0.00002   0.00017   0.00015   1.94274
   A21        1.91565  -0.00001   0.00006  -0.00017  -0.00012   1.91553
   A22        1.88695   0.00000  -0.00006   0.00009   0.00003   1.88698
   A23        1.86910  -0.00001   0.00001  -0.00015  -0.00014   1.86896
   A24        1.87897  -0.00001   0.00001  -0.00005  -0.00004   1.87893
   A25        2.14710   0.00004   0.00011  -0.00007   0.00004   2.14714
   A26        1.99293  -0.00004  -0.00011   0.00008  -0.00002   1.99290
   A27        2.14238   0.00000   0.00001  -0.00002  -0.00001   2.14236
   A28        1.90135  -0.00006   0.00018  -0.00014   0.00004   1.90138
   A29        1.92334  -0.00008  -0.00011  -0.00014  -0.00025   1.92310
   A30        1.98505   0.00021   0.00032   0.00085   0.00117   1.98623
   A31        1.85556   0.00004   0.00000  -0.00003  -0.00002   1.85554
   A32        1.92311  -0.00006   0.00036  -0.00061  -0.00025   1.92286
   A33        1.87099  -0.00005  -0.00079   0.00001  -0.00078   1.87021
   A34        1.66324   0.00001   0.00024  -0.00011   0.00013   1.66337
   A35        1.66748  -0.00004  -0.00008  -0.00044  -0.00053   1.66695
   A36        1.89145   0.00000  -0.00001  -0.00006  -0.00007   1.89138
   A37        1.97605  -0.00002  -0.00007  -0.00001  -0.00008   1.97597
   A38        1.86972   0.00001   0.00002   0.00003   0.00005   1.86977
   A39        1.93951   0.00001  -0.00005   0.00003  -0.00001   1.93950
   A40        1.87905   0.00000   0.00007  -0.00004   0.00002   1.87907
   A41        1.90442   0.00001   0.00005   0.00005   0.00010   1.90451
   A42        1.88983   0.00001  -0.00001   0.00002   0.00001   1.88984
   A43        1.90303  -0.00001  -0.00001   0.00003   0.00003   1.90306
   A44        1.88329   0.00001   0.00011  -0.00001   0.00010   1.88339
   A45        1.90292   0.00002   0.00000   0.00002   0.00001   1.90293
   A46        1.93508  -0.00007  -0.00016  -0.00007  -0.00023   1.93485
   A47        1.94849   0.00004   0.00007   0.00000   0.00008   1.94857
   A48        1.92487   0.00001   0.00001   0.00005   0.00005   1.92492
   A49        1.97012  -0.00001   0.00001  -0.00007  -0.00006   1.97006
   A50        1.90854   0.00000  -0.00003   0.00002  -0.00001   1.90853
   A51        1.89215   0.00000   0.00003   0.00004   0.00007   1.89222
   A52        1.87977  -0.00001  -0.00002  -0.00004  -0.00006   1.87971
   A53        1.88586   0.00000   0.00000   0.00001   0.00001   1.88588
   A54        1.92767   0.00000   0.00006  -0.00010  -0.00003   1.92764
   A55        2.00418  -0.00015  -0.00005  -0.00006  -0.00011   2.00407
   A56        2.01737   0.00004   0.00015   0.00034   0.00049   2.01786
   A57        1.89321   0.00003  -0.00031  -0.00001  -0.00033   1.89288
   A58        1.84204   0.00013   0.00030  -0.00002   0.00028   1.84232
   A59        1.86610   0.00003   0.00008  -0.00007   0.00001   1.86611
   A60        1.82769  -0.00006  -0.00017  -0.00022  -0.00039   1.82729
   A61        1.97383   0.00014   0.00062   0.00030   0.00092   1.97475
   A62        1.84918  -0.00004  -0.00050  -0.00005  -0.00055   1.84863
   A63        1.92851  -0.00002   0.00011  -0.00013  -0.00002   1.92849
   A64        1.92811  -0.00002   0.00013   0.00001   0.00014   1.92825
   A65        1.92827  -0.00008  -0.00025   0.00006  -0.00018   1.92808
   A66        1.85046   0.00001  -0.00017  -0.00023  -0.00040   1.85006
   A67        2.03328   0.00000  -0.00002   0.00008   0.00006   2.03334
   A68        2.12941  -0.00005  -0.00010   0.00004  -0.00006   2.12935
   A69        2.12001   0.00005   0.00011  -0.00011   0.00000   2.12001
   A70        1.91909   0.00002  -0.00003   0.00013   0.00009   1.91918
   A71        3.33072  -0.00002   0.00016  -0.00055  -0.00040   3.33032
   A72        3.14479  -0.00011  -0.00107  -0.00155  -0.00262   3.14217
    D1       -1.35928   0.00001   0.00022   0.00073   0.00095  -1.35833
    D2        0.87206   0.00002   0.00018   0.00090   0.00108   0.87313
    D3        2.90834   0.00001   0.00014   0.00080   0.00094   2.90928
    D4        2.74958   0.00001   0.00061   0.00077   0.00138   2.75095
    D5       -1.30227   0.00001   0.00057   0.00094   0.00150  -1.30077
    D6        0.73401   0.00000   0.00052   0.00084   0.00137   0.73538
    D7        0.69120   0.00000   0.00045   0.00063   0.00107   0.69227
    D8        2.92253   0.00001   0.00041   0.00079   0.00120   2.92374
    D9       -1.32437   0.00000   0.00036   0.00070   0.00107  -1.32331
   D10       -2.38464   0.00002   0.00231  -0.00184   0.00047  -2.38417
   D11        0.79844   0.00001   0.00195  -0.00162   0.00034   0.79878
   D12       -0.16919  -0.00004   0.00186  -0.00186   0.00000  -0.16919
   D13        3.01389  -0.00005   0.00150  -0.00164  -0.00013   3.01376
   D14        1.81141   0.00000   0.00213  -0.00181   0.00032   1.81173
   D15       -1.28869   0.00000   0.00177  -0.00159   0.00019  -1.28850
   D16       -1.36985   0.00001  -0.00037  -0.00202  -0.00240  -1.37225
   D17        0.65958  -0.00003  -0.00033  -0.00221  -0.00254   0.65704
   D18        2.76088  -0.00001  -0.00121  -0.00172  -0.00293   2.75795
   D19        2.66248   0.00004   0.00010  -0.00212  -0.00202   2.66045
   D20       -1.59128   0.00001   0.00014  -0.00231  -0.00217  -1.59344
   D21        0.51003   0.00003  -0.00074  -0.00182  -0.00255   0.50747
   D22        0.70635   0.00002  -0.00022  -0.00197  -0.00220   0.70415
   D23        2.73578  -0.00001  -0.00018  -0.00216  -0.00234   2.73344
   D24       -1.44610   0.00000  -0.00106  -0.00167  -0.00273  -1.44883
   D25       -0.90508   0.00000   0.00032   0.00041   0.00073  -0.90435
   D26       -2.98158   0.00000   0.00031   0.00045   0.00076  -2.98082
   D27        1.21254   0.00000   0.00032   0.00045   0.00077   1.21331
   D28        3.13601  -0.00001   0.00044   0.00017   0.00061   3.13662
   D29        1.05951  -0.00001   0.00043   0.00021   0.00064   1.06015
   D30       -1.02955   0.00000   0.00044   0.00020   0.00064  -1.02891
   D31        1.07815   0.00000   0.00038   0.00036   0.00073   1.07889
   D32       -0.99834   0.00000   0.00037   0.00039   0.00076  -0.99758
   D33       -3.08741   0.00000   0.00038   0.00039   0.00077  -3.08664
   D34        0.92248   0.00001  -0.00025   0.00122   0.00097   0.92345
   D35       -1.20090   0.00000  -0.00015   0.00090   0.00075  -1.20015
   D36        3.00399   0.00000  -0.00019   0.00098   0.00078   3.00478
   D37       -3.11717   0.00001  -0.00021   0.00138   0.00117  -3.11600
   D38        1.04264   0.00000  -0.00012   0.00106   0.00094   1.04358
   D39       -1.03566   0.00000  -0.00016   0.00114   0.00098  -1.03468
   D40       -1.07047   0.00001  -0.00016   0.00124   0.00109  -1.06938
   D41        3.08934   0.00000  -0.00006   0.00093   0.00086   3.09020
   D42        1.01104   0.00000  -0.00010   0.00100   0.00090   1.01194
   D43        3.09364   0.00002   0.00029   0.00017   0.00047   3.09411
   D44       -0.00659   0.00001  -0.00007   0.00040   0.00033  -0.00626
   D45        1.37195   0.00003  -0.00395   0.00765   0.00370   1.37565
   D46       -0.76859   0.00002  -0.00470   0.00769   0.00300  -0.76559
   D47       -2.78071   0.00003  -0.00445   0.00803   0.00358  -2.77713
   D48       -1.69299   0.00002  -0.00762   0.00420  -0.00342  -1.69641
   D49        2.50198   0.00001  -0.00776   0.00417  -0.00357   2.49840
   D50        0.44792   0.00005  -0.00732   0.00478  -0.00253   0.44539
   D51        2.38102  -0.00002  -0.00873   0.00440  -0.00433   2.37669
   D52        0.29280  -0.00003  -0.00886   0.00437  -0.00449   0.28831
   D53       -1.76126   0.00001  -0.00842   0.00498  -0.00345  -1.76470
   D54        0.38654   0.00001  -0.00791   0.00464  -0.00327   0.38327
   D55       -1.70168   0.00000  -0.00804   0.00461  -0.00343  -1.70511
   D56        2.52745   0.00004  -0.00760   0.00522  -0.00239   2.52506
   D57       -3.10625  -0.00001  -0.00365  -0.00325  -0.00690  -3.11315
   D58        1.06244  -0.00004  -0.00384  -0.00341  -0.00726   1.05518
   D59       -0.93446  -0.00002  -0.00343  -0.00305  -0.00647  -0.94093
   D60       -0.94099   0.00000  -0.00018  -0.00022  -0.00040  -0.94139
   D61       -3.00934  -0.00001  -0.00016  -0.00029  -0.00045  -3.00979
   D62        1.12189  -0.00002  -0.00015  -0.00026  -0.00040   1.12148
   D63       -3.07445   0.00001  -0.00008  -0.00016  -0.00024  -3.07469
   D64        1.14039   0.00001  -0.00006  -0.00023  -0.00029   1.14010
   D65       -1.01157  -0.00001  -0.00005  -0.00020  -0.00024  -1.01181
   D66        1.13940   0.00001  -0.00017  -0.00016  -0.00033   1.13908
   D67       -0.92894   0.00000  -0.00015  -0.00022  -0.00037  -0.92932
   D68       -3.08091  -0.00002  -0.00014  -0.00019  -0.00033  -3.08123
   D69       -3.11424   0.00001   0.00006   0.00084   0.00090  -3.11333
   D70        1.04956   0.00000   0.00002   0.00080   0.00082   1.05038
   D71       -1.05027   0.00000   0.00003   0.00082   0.00086  -1.04941
   D72       -1.05418   0.00003   0.00004   0.00090   0.00094  -1.05324
   D73        3.10961   0.00002   0.00000   0.00086   0.00086   3.11047
   D74        1.00979   0.00002   0.00001   0.00088   0.00089   1.01069
   D75        1.08977  -0.00002  -0.00011   0.00082   0.00071   1.09048
   D76       -1.02962  -0.00002  -0.00015   0.00078   0.00063  -1.02899
   D77       -3.12944  -0.00002  -0.00014   0.00081   0.00066  -3.12878
   D78        1.37041   0.00003   0.00011   0.00001   0.00012   1.37053
   D79       -0.78143  -0.00004  -0.00040  -0.00020  -0.00061  -0.78203
   D80       -2.82681  -0.00001  -0.00005  -0.00012  -0.00018  -2.82698
   D81       -0.69643   0.00005   0.00015   0.00003   0.00017  -0.69626
   D82       -2.84827  -0.00002  -0.00036  -0.00019  -0.00055  -2.84882
   D83        1.38953   0.00001  -0.00001  -0.00011  -0.00012   1.38942
   D84       -2.82192   0.00004   0.00021   0.00005   0.00026  -2.82166
   D85        1.30942  -0.00003  -0.00030  -0.00016  -0.00046   1.30897
   D86       -0.73596   0.00000   0.00006  -0.00008  -0.00003  -0.73598
   D87       -3.09758   0.00000   0.00035  -0.00065  -0.00031  -3.09789
   D88        0.01103  -0.00001   0.00010  -0.00039  -0.00029   0.01074
   D89       -2.69920  -0.00002   0.00353  -0.00151   0.00202  -2.69718
   D90       -0.62996   0.00001   0.00339  -0.00136   0.00203  -0.62793
   D91        1.41207  -0.00004   0.00311  -0.00161   0.00150   1.41357
   D92       -0.45632   0.00002   0.00393  -0.00112   0.00281  -0.45351
   D93        1.61292   0.00005   0.00379  -0.00098   0.00282   1.61574
   D94       -2.62824   0.00000   0.00352  -0.00122   0.00229  -2.62595
   D95        1.48301   0.00002   0.00390  -0.00141   0.00249   1.48551
   D96       -2.73094   0.00004   0.00376  -0.00126   0.00250  -2.72843
   D97       -0.68891   0.00000   0.00349  -0.00151   0.00198  -0.68693
   D98       -0.65198  -0.00001  -0.00112   0.00284   0.00172  -0.65026
   D99        2.52240   0.00000  -0.00087   0.00258   0.00171   2.52411
   D100      -2.88699   0.00006  -0.00141   0.00269   0.00128  -2.88571
   D101       0.28739   0.00007  -0.00116   0.00243   0.00126   0.28865
   D102       1.42978   0.00001  -0.00155   0.00287   0.00131   1.43109
   D103      -1.67903   0.00001  -0.00130   0.00260   0.00130  -1.67773
         Item               Value     Threshold  Converged?
 Maximum Force            0.000207     0.000450     YES
 RMS     Force            0.000034     0.000300     YES
 Maximum Displacement     0.019334     0.001800     NO 
 RMS     Displacement     0.004636     0.001200     NO 
 Predicted change in Energy=-9.405825D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Jul 25 10:26:30 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.890789   -0.234626    0.454654
      2          6           0       -4.036603   -0.984488   -0.256514
      3          6           0       -5.357414   -0.223324   -0.223643
      4          1           0       -5.612858    0.076911    0.788461
      5          1           0       -6.151637   -0.865846   -0.590331
      6          1           0       -5.328159    0.663163   -0.845358
      7          6           0       -3.671438   -1.417282   -1.673143
      8          1           0       -2.744838   -1.983762   -1.713061
      9          1           0       -3.572687   -0.561218   -2.334344
     10          1           0       -4.452117   -2.054612   -2.074464
     11          6           0       -2.260955    0.903245   -0.322616
     12          8           0       -1.068451    1.083492   -0.374806
     13          7           0       -1.808649   -1.139372    0.883840
     14          1           0       -2.091667   -1.610134    1.729381
     15          1           0       -1.662943   -1.861352    0.192174
     16         29           0       -0.031508   -0.212456    1.162603
     17          1           0        4.396928   -0.663278    0.418982
     18          1           0        4.235369    1.326791    1.880130
     19          1           0        4.222695    2.381089    0.469685
     20          6           0        4.563729    1.421555    0.851244
     21          6           0        4.090165    0.274968   -0.039927
     22          1           0        4.485022    1.346003   -1.874397
     23          6           0        4.755489    0.400878   -1.409133
     24          1           0        4.486206   -0.400455   -2.082338
     25          8           0        2.593035   -1.643428   -1.595487
     26          6           0        2.549540    0.266860   -0.153609
     27          1           0        5.648051    1.438389    0.862258
     28          7           0        1.835101    0.572738    1.098551
     29          6           0        1.937186   -1.021011   -0.666800
     30          8           0        0.868567   -1.425991   -0.250424
     31          1           0        2.109963   -2.423476   -1.882542
     32          1           0        5.833526    0.389742   -1.287375
     33         17           0       -0.560647    0.646552    3.213480
     34          1           0       -4.172946   -1.881332    0.343986
     35          1           0       -3.287114    0.230468    1.353254
     36          8           0       -3.122797    1.703639   -0.893256
     37          1           0       -2.661715    2.423197   -1.331489
     38          1           0        2.253628    1.021911   -0.879774
     39          1           0        2.326802    0.183229    1.890190
     40          1           0        1.804639    1.568043    1.252807
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543030   0.000000
     3  C    2.558213   1.524793   0.000000
     4  H    2.760098   2.168668   1.086163   0.000000
     5  H    3.481891   2.144500   1.085397   1.755033   0.000000
     6  H    2.904622   2.174766   1.083163   1.759009   1.755285
     7  C    2.556484   1.525613   2.523708   3.472927   2.761875
     8  H    2.789223   2.188318   3.484689   4.327762   3.757198
     9  H    2.889664   2.170657   2.784686   3.784365   3.128157
    10  H    3.485187   2.150060   2.756577   3.753272   2.550331
    11  C    1.515120   2.592457   3.296515   3.626649   4.282379
    12  O    2.397155   3.619455   4.486180   4.797711   5.448408
    13  N    1.474379   2.507623   3.828759   3.995053   4.594513
    14  H    2.038516   2.849208   4.050018   4.016246   4.734805
    15  H    2.054931   2.569917   4.062654   4.440074   4.663874
    16  Cu   2.945704   4.318647   5.503369   5.601356   6.399662
    17  H    7.300399   8.466635   9.785382  10.043914  10.598678
    18  H    7.433178   8.850580   9.942343   9.987067  10.899575
    19  H    7.579171   8.948210   9.951992  10.106877  10.922133
    20  C    7.646571   8.998993  10.113855  10.265229  11.051218
    21  C    7.016981   8.226634   9.462494   9.740335  10.319832
    22  H    7.894647   8.981471  10.102540  10.519914  10.939818
    23  C    7.895767   8.974890  10.201265  10.603631  11.010923
    24  H    7.802813   8.735731  10.019130  10.510018  10.752041
    25  O    6.021639   6.795525   8.191965   8.716620   8.836531
    26  C    5.497150   6.704755   7.922443   8.218779   8.785456
    27  H    8.710735  10.045621  11.183055  11.343154  12.110003
    28  N    4.837404   6.223991   7.356234   7.470884   8.289140
    29  C    5.018506   5.987973   7.351454   7.767006   8.090673
    30  O    4.006151   4.925003   6.341133   6.734009   7.050714
    31  H    5.938104   6.518814   7.959544   8.545652   8.505884
    32  H    8.918417  10.018514  11.258086  11.637296  12.070895
    33  Cl   3.717144   5.175270   5.964853   5.632943   6.929321
    34  H    2.089932   1.087896   2.115220   2.470955   2.412339
    35  H    1.086678   2.151559   2.641718   2.398261   3.631105
    36  O    2.372248   2.909727   3.025736   3.416844   3.983453
    37  H    3.210421   3.828604   3.936773   4.325332   4.852492
    38  H    5.461192   6.631825   7.740095   8.096768   8.619507
    39  H    5.427580   6.816511   7.980021   8.016440   8.895924
    40  H    5.092514   6.550845   7.528871   7.580129   8.521931
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785355   0.000000
     8  H    3.799034   1.086774   0.000000
     9  H    2.607272   1.086178   1.759249   0.000000
    10  H    3.108770   1.084761   1.746548   1.752472   0.000000
    11  C    3.120680   3.032859   3.240724   2.812889   4.076651
    12  O    4.306182   3.836025   3.742892   3.579952   4.917898
    13  N    4.315809   3.175748   2.886752   3.715212   4.071504
    14  H    4.719326   3.756333   3.523724   4.450562   4.498724
    15  H    4.569842   2.776807   2.194402   3.423560   3.599234
    16  Cu   5.731765   4.768873   4.332335   4.989010   5.780478
    17  H    9.896227   8.369231   7.569287   8.432437   9.298315
    18  H    9.966431   9.092485   8.520216   9.071500  10.126456
    19  H    9.792825   9.018684   8.506634   8.791344  10.069781
    20  C   10.064942   9.069151   8.460910   8.959946  10.095988
    21  C    9.460668   8.110092   7.390434   8.042566   9.084980
    22  H    9.890587   8.614179   7.961422   8.293113   9.564343
    23  C   10.102801   8.624877   7.876153   8.434463   9.552596
    24  H    9.949028   8.230950   7.411561   8.064436   9.090100
    25  O    8.284224   6.269035   5.350004   6.303430   7.073377
    26  C    7.917936   6.621623   5.960506   6.551564   7.622474
    27  H   11.135264  10.071543   9.422525   9.961863  11.083266
    28  N    7.422887   6.477997   5.951193   6.504983   7.516655
    29  C    7.460132   5.711954   4.893149   5.775017   6.623673
    30  O    6.566424   4.757715   3.937907   4.981496   5.659679
    31  H    8.119652   5.872042   4.877620   5.997054   6.575241
    32  H   11.173779   9.682896   8.910839   9.511956  10.601359
    33  Cl   6.261279   6.149432   5.996670   6.427242   7.099449
    34  H    3.037023   2.129709   2.506277   3.045728   2.440668
    35  H    3.031004   3.467257   3.820886   3.782420   4.281130
    36  O    2.438956   3.263339   3.796295   2.721895   4.157739
    37  H    3.231713   3.985668   4.424228   3.277548   4.879377
    38  H    7.590348   6.456431   5.891783   6.210316   7.473907
    39  H    8.143217   7.158062   6.587928   7.294166   8.165791
    40  H    7.489853   6.889177   6.489178   6.805662   7.958728
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207177   0.000000
    13  N    2.415036   2.659550   0.000000
    14  H    3.249065   3.567940   1.008294   0.000000
    15  H    2.875000   3.057285   1.010390   1.615525   0.000000
    16  Cu   2.901912   2.262379   2.023638   2.553233   2.514393
    17  H    6.879779   5.792381   6.241149   6.686968   6.181331
    18  H    6.872678   5.768400   6.603385   6.977080   6.914010
    19  H    6.696975   5.512998   6.995875   7.575478   7.260582
    20  C    6.944270   5.773988   6.867795   7.365905   7.069886
    21  C    6.388378   5.232321   6.135936   6.700680   6.141335
    22  H    6.936300   5.758364   7.307205   8.060943   7.235697
    23  C    7.117821   5.954332   7.121657   7.796024   6.991290
    24  H    7.093690   5.997665   6.997814   7.698113   6.717117
    25  O    5.627341   4.725742   5.077003   5.744762   4.621317
    26  C    4.855349   3.715600   4.695487   5.348791   4.732216
    27  H    8.015153   6.838690   7.889720   8.363530   8.049096
    28  N    4.348175   3.295796   4.031666   4.536782   4.356906
    29  C    4.630940   3.680768   4.055832   4.724448   3.795384
    30  O    3.901853   3.172541   2.921676   3.566023   2.606525
    31  H    5.710111   4.967334   4.965613   5.600108   4.342263
    32  H    8.167928   6.996525   8.090438   8.712577   7.965773
    33  Cl   3.932036   3.650285   3.189711   3.104707   4.078349
    34  H    3.442955   4.352554   2.536109   2.514873   2.514669
    35  H    2.077059   2.938759   2.069462   2.226742   2.891669
    36  O    1.307300   2.207648   3.601078   4.350005   4.002311
    37  H    1.867803   2.290970   4.281040   5.095257   4.655798
    38  H    4.550381   3.360803   4.927837   5.711125   4.980142
    39  H    5.144166   4.179524   4.456901   4.771256   4.793917
    40  H    4.410551   3.337448   4.530130   5.050657   4.990974
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.513009   0.000000
    18  H    4.592424   2.474152   0.000000
    19  H    5.030393   3.049770   1.760983   0.000000
    20  C    4.887037   2.135697   1.084162   1.087472   0.000000
    21  C    4.321094   1.088580   2.194091   2.170947   1.527452
    22  H    5.661378   3.050338   3.762868   2.575838   2.727824
    23  C    5.468578   2.145460   3.456457   2.781198   2.487541
    24  H    5.565494   2.516674   4.329832   3.784078   3.454220
    25  O    4.067305   2.876249   4.857919   4.808062   4.389106
    26  C    2.936659   2.146126   2.846325   2.767292   2.529823
    27  H    5.922237   2.485720   1.744760   1.753408   1.084509
    28  N    2.026046   2.924466   2.634529   3.060426   2.868285
    29  C    2.806463   2.712421   4.157003   4.253167   3.894780
    30  O    2.068682   3.671398   4.842770   5.124704   4.793372
    31  H    4.329828   3.691276   5.721848   5.751560   5.317783
    32  H    6.384642   2.466642   3.669503   3.106042   2.692715
    33  Cl   2.285603   5.839728   5.024173   5.780777   5.695614
    34  H    4.539470   8.656328   9.129707   9.416518   9.353922
    35  H    3.291125   7.792056   7.620188   7.861494   7.956534
    36  O    4.177804   7.991903   7.872502   7.501519   7.887048
    37  H    4.481646   7.900311   7.686766   7.116256   7.614108
    38  H    3.304060   3.019994   3.411352   2.746931   2.914225
    39  H    2.499515   2.677022   2.224963   3.231537   2.759837
    40  H    2.559248   3.520514   2.521941   2.668580   2.792005
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160627   0.000000
    23  C    1.527493   1.087605   0.000000
    24  H    2.187347   1.758794   1.080672   0.000000
    25  O    2.888150   3.548817   2.981630   2.316485   0.000000
    26  C    1.544835   2.805664   2.541753   2.813535   2.393764
    27  H    2.143477   2.974971   2.651851   3.660857   4.987106
    28  N    2.543642   4.056901   3.853139   4.253648   3.569832
    29  C    2.589952   3.681374   3.242785   2.980996   1.296148
    30  O    3.649146   4.837354   4.448395   4.182696   2.197786
    31  H    3.820737   4.455327   3.898704   3.127149   0.961371
    32  H    2.146766   1.754278   1.084948   1.752611   3.837902
    33  Cl   5.687951   7.199618   7.049128   7.390036   6.189983
    34  H    8.548452   9.502490   9.380770   9.113778   7.042489
    35  H    7.507808   8.489302   8.505486   8.522081   6.839789
    36  O    7.402438   7.679157   8.001919   7.983611   6.660835
    37  H    7.202146   7.247824   7.688350   7.722018   6.649777
    38  H    2.153169   2.464432   2.631579   2.907522   2.780553
    39  H    2.615955   4.492446   4.102612   4.559023   3.944300
    40  H    2.926916   4.124702   4.141946   4.710518   4.364390
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.464857   0.000000
    28  N    1.473734   3.917113   0.000000
    29  C    1.515571   4.707142   2.380530   0.000000
    30  O    2.387633   5.682095   2.597853   1.216275   0.000000
    31  H    3.228056   5.913205   4.235536   1.864078   2.280318
    32  H    3.476361   2.398955   4.659778   4.190083   5.387297
    33  Cl   4.599427   6.686044   3.196558   4.906782   4.282140
    34  H    7.074896  10.379843   6.533640   6.252644   5.096814
    35  H    6.028142   9.029802   5.139952   5.739349   4.752402
    36  O    5.898035   8.948741   5.461409   5.751385   5.112612
    37  H    5.761456   8.650699   5.436051   5.783967   5.333652
    38  H    1.088568   3.837999   2.071399   2.078226   2.882135
    39  H    2.057601   3.696318   1.010039   2.853103   3.049306
    40  H    2.055715   3.865380   1.007648   3.225781   3.478531
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.704608   0.000000
    33  Cl   6.521248   7.823624   0.000000
    34  H    6.687772  10.389831   5.260503   0.000000
    35  H    6.829512   9.496544   3.326738   2.502603   0.000000
    36  O    6.737473   9.060759   4.954526   3.935174   2.691476
    37  H    6.823695   8.735330   5.312974   4.860042   3.522362
    38  H    3.591222   3.658065   4.981543   7.157322   6.025996
    39  H    4.590799   4.736737   3.209848   6.992845   5.639732
    40  H    5.084866   4.906409   3.207485   6.961010   5.265467
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960421   0.000000
    38  H    5.419491   5.131106   0.000000
    39  H    6.305342   6.346808   2.895072   0.000000
    40  H    5.376206   5.230506   2.246721   1.611403   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.69D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.794196    0.145732    0.085370
      2          6           0       -3.985003   -0.759856    0.463300
      3          6           0       -5.256688   -0.424806   -0.308419
      4          1           0       -5.491503    0.633363   -0.238496
      5          1           0       -6.089391   -0.978755    0.113282
      6          1           0       -5.174317   -0.687492   -1.356014
      7          6           0       -3.649495   -2.245649    0.377558
      8          1           0       -2.759377   -2.508090    0.943151
      9          1           0       -3.499690   -2.557739   -0.651976
     10          1           0       -4.468421   -2.830371    0.782732
     11          6           0       -2.097257   -0.186090   -1.218378
     12          8           0       -0.896051   -0.198301   -1.337668
     13          7           0       -1.768712    0.195940    1.143509
     14          1           0       -2.078533    0.822663    1.870066
     15          1           0       -1.668683   -0.711982    1.575434
     16         29           0        0.062317    0.746665    0.480828
     17          1           0        4.453546   -0.213688    0.883424
     18          1           0        4.416658    1.867671   -0.453742
     19          1           0        4.466069    0.930238   -1.943654
     20          6           0        4.748400    0.933868   -0.893477
     21          6           0        4.203984   -0.297942   -0.172808
     22          1           0        4.660443   -1.634659   -1.807783
     23          6           0        4.873368   -1.546086   -0.744908
     24          1           0        4.554363   -2.455446   -0.255876
     25          8           0        2.589517   -2.402458    0.969960
     26          6           0        2.665555   -0.370502   -0.293162
     27          1           0        5.831738    0.924548   -0.843947
     28          7           0        1.973372    0.924539   -0.168089
     29          6           0        1.974622   -1.297042    0.687192
     30          8           0        0.883949   -1.028588    1.153765
     31          1           0        2.059103   -2.938812    1.565963
     32          1           0        5.948913   -1.461959   -0.629856
     33         17           0       -0.409659    2.981096    0.388435
     34          1           0       -4.174932   -0.518151    1.506863
     35          1           0       -3.159735    1.160482   -0.047031
     36          8           0       -2.909491   -0.410946   -2.217753
     37          1           0       -2.405999   -0.572540   -3.019496
     38          1           0        2.415141   -0.770129   -1.274270
     39          1           0        2.441695    1.511807    0.507165
     40          1           0        2.004157    1.426367   -1.041344
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5479485      0.1848701      0.1615971
 Leave Link  202 at Sun Jul 25 10:26:30 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2150.5517000483 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2746
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.77D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     195
 GePol: Fraction of low-weight points (<1% of avg)   =       7.10%
 GePol: Cavity surface area                          =    371.335 Ang**2
 GePol: Cavity volume                                =    401.697 Ang**3
 Leave Link  301 at Sun Jul 25 10:26:30 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.75D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   593   593   593   593   593 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sun Jul 25 10:26:32 2021, MaxMem=  4294967296 cpu:        31.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Jul 25 10:26:32 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000801   -0.000185    0.000111 Ang=  -0.10 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Leave Link  401 at Sun Jul 25 10:26:34 2021, MaxMem=  4294967296 cpu:        28.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22621548.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2713.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.80D-15 for   2162   1405.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2713.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.92D-12 for   1697   1696.
 E= -2905.10572329228    
 DIIS: error= 1.31D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10572329228     IErMin= 1 ErrMin= 1.31D-04
 ErrMax= 1.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-04 BMatP= 2.15D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.472 Goal=   None    Shift=    0.000
 Gap=     0.470 Goal=   None    Shift=    0.000
 RMSDP=1.62D-04 MaxDP=1.89D-02              OVMax= 1.29D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.56D-04    CP:  9.98D-01
 E= -2905.10579856089     Delta-E=       -0.000075268613 Rises=F Damp=F
 DIIS: error= 3.27D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10579856089     IErMin= 2 ErrMin= 3.27D-05
 ErrMax= 3.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-06 BMatP= 2.15D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D+00 0.111D+01
 Coeff:     -0.112D+00 0.111D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.82D-05 MaxDP=2.13D-03 DE=-7.53D-05 OVMax= 3.06D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.14D-05    CP:  9.98D-01  1.09D+00
 E= -2905.10580107355     Delta-E=       -0.000002512661 Rises=F Damp=F
 DIIS: error= 1.19D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10580107355     IErMin= 3 ErrMin= 1.19D-05
 ErrMax= 1.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 5.51D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.485D-01 0.378D+00 0.670D+00
 Coeff:     -0.485D-01 0.378D+00 0.670D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.15D-06 MaxDP=3.72D-04 DE=-2.51D-06 OVMax= 1.76D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.02D-06    CP:  9.98D-01  1.09D+00  9.64D-01
 E= -2905.10580130607     Delta-E=       -0.000000232516 Rises=F Damp=F
 DIIS: error= 1.19D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10580130607     IErMin= 4 ErrMin= 1.19D-05
 ErrMax= 1.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-07 BMatP= 1.36D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-02-0.402D-01 0.355D+00 0.687D+00
 Coeff:     -0.126D-02-0.402D-01 0.355D+00 0.687D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.80D-06 MaxDP=3.27D-04 DE=-2.33D-07 OVMax= 8.89D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.51D-06    CP:  9.98D-01  1.09D+00  1.02D+00  9.55D-01
 E= -2905.10580141039     Delta-E=       -0.000000104321 Rises=F Damp=F
 DIIS: error= 9.64D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10580141039     IErMin= 5 ErrMin= 9.64D-06
 ErrMax= 9.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-08 BMatP= 4.53D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.302D-02-0.471D-01 0.102D+00 0.292D+00 0.650D+00
 Coeff:      0.302D-02-0.471D-01 0.102D+00 0.292D+00 0.650D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.15D-07 MaxDP=1.22D-04 DE=-1.04D-07 OVMax= 6.58D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.32D-07    CP:  9.98D-01  1.09D+00  1.05D+00  9.46D-01  8.81D-01
 E= -2905.10580143276     Delta-E=       -0.000000022370 Rises=F Damp=F
 DIIS: error= 9.02D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10580143276     IErMin= 6 ErrMin= 9.02D-06
 ErrMax= 9.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 4.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-02-0.116D-01-0.334D-01-0.283D-01 0.241D+00 0.831D+00
 Coeff:      0.151D-02-0.116D-01-0.334D-01-0.283D-01 0.241D+00 0.831D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.53D-07 MaxDP=4.31D-05 DE=-2.24D-08 OVMax= 8.14D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.76D-07    CP:  9.98D-01  1.09D+00  1.06D+00  9.74D-01  8.89D-01
                    CP:  1.33D+00
 E= -2905.10580145316     Delta-E=       -0.000000020397 Rises=F Damp=F
 DIIS: error= 7.93D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10580145316     IErMin= 7 ErrMin= 7.93D-06
 ErrMax= 7.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 1.73D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.791D-03 0.196D-01-0.751D-01-0.177D+00-0.207D+00 0.470D+00
 Coeff-Com:  0.971D+00
 Coeff:     -0.791D-03 0.196D-01-0.751D-01-0.177D+00-0.207D+00 0.470D+00
 Coeff:      0.971D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.52D-07 MaxDP=4.25D-05 DE=-2.04D-08 OVMax= 1.13D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.36D-07    CP:  9.98D-01  1.09D+00  1.06D+00  9.85D-01  9.77D-01
                    CP:  1.68D+00  1.49D+00
 E= -2905.10580147775     Delta-E=       -0.000000024597 Rises=F Damp=F
 DIIS: error= 6.53D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10580147775     IErMin= 8 ErrMin= 6.53D-06
 ErrMax= 6.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-09 BMatP= 1.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-02 0.214D-01 0.763D-02-0.381D-01-0.322D+00-0.707D+00
 Coeff-Com:  0.406D+00 0.163D+01
 Coeff:     -0.199D-02 0.214D-01 0.763D-02-0.381D-01-0.322D+00-0.707D+00
 Coeff:      0.406D+00 0.163D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.60D-07 MaxDP=1.17D-04 DE=-2.46D-08 OVMax= 2.11D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.71D-07    CP:  9.98D-01  1.09D+00  1.05D+00  1.01D+00  1.09D+00
                    CP:  2.03D+00  2.44D+00  2.73D+00
 E= -2905.10580151213     Delta-E=       -0.000000034376 Rises=F Damp=F
 DIIS: error= 3.90D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10580151213     IErMin= 9 ErrMin= 3.90D-06
 ErrMax= 3.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-09 BMatP= 8.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.221D-04-0.105D-01 0.652D-01 0.140D+00 0.736D-01-0.622D+00
 Coeff-Com: -0.796D+00 0.520D+00 0.163D+01
 Coeff:      0.221D-04-0.105D-01 0.652D-01 0.140D+00 0.736D-01-0.622D+00
 Coeff:     -0.796D+00 0.520D+00 0.163D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.91D-07 MaxDP=1.26D-04 DE=-3.44D-08 OVMax= 2.60D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.56D-07    CP:  9.98D-01  1.09D+00  1.04D+00  1.02D+00  1.16D+00
                    CP:  2.39D+00  3.00D+00  3.00D+00  2.22D+00
 E= -2905.10580153377     Delta-E=       -0.000000021644 Rises=F Damp=F
 DIIS: error= 9.72D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10580153377     IErMin=10 ErrMin= 9.72D-07
 ErrMax= 9.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-10 BMatP= 3.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.568D-03-0.107D-01 0.246D-01 0.667D-01 0.115D+00-0.807D-01
 Coeff-Com: -0.426D+00-0.226D+00 0.695D+00 0.842D+00
 Coeff:      0.568D-03-0.107D-01 0.246D-01 0.667D-01 0.115D+00-0.807D-01
 Coeff:     -0.426D+00-0.226D+00 0.695D+00 0.842D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.71D-07 MaxDP=5.69D-05 DE=-2.16D-08 OVMax= 7.43D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.49D-08    CP:  9.98D-01  1.09D+00  1.04D+00  1.02D+00  1.20D+00
                    CP:  2.44D+00  3.00D+00  3.00D+00  2.67D+00  1.37D+00
 E= -2905.10580153551     Delta-E=       -0.000000001736 Rises=F Damp=F
 DIIS: error= 5.19D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10580153551     IErMin=11 ErrMin= 5.19D-07
 ErrMax= 5.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 7.17D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-03-0.116D-02-0.215D-02-0.256D-02 0.168D-01 0.431D-01
 Coeff-Com:  0.204D-01-0.115D+00-0.386D-01 0.160D+00 0.919D+00
 Coeff:      0.126D-03-0.116D-02-0.215D-02-0.256D-02 0.168D-01 0.431D-01
 Coeff:      0.204D-01-0.115D+00-0.386D-01 0.160D+00 0.919D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.55D-08 MaxDP=2.52D-05 DE=-1.74D-09 OVMax= 1.09D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.93D-08    CP:  9.98D-01  1.09D+00  1.04D+00  1.03D+00  1.21D+00
                    CP:  2.41D+00  3.00D+00  3.00D+00  2.80D+00  1.43D+00
                    CP:  1.18D+00
 E= -2905.10580153579     Delta-E=       -0.000000000283 Rises=F Damp=F
 DIIS: error= 4.42D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10580153579     IErMin=12 ErrMin= 4.42D-07
 ErrMax= 4.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-11 BMatP= 1.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-03 0.266D-02-0.634D-02-0.172D-01-0.272D-01 0.252D-01
 Coeff-Com:  0.114D+00 0.427D-01-0.185D+00-0.208D+00 0.140D+00 0.112D+01
 Coeff:     -0.130D-03 0.266D-02-0.634D-02-0.172D-01-0.272D-01 0.252D-01
 Coeff:      0.114D+00 0.427D-01-0.185D+00-0.208D+00 0.140D+00 0.112D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.68D-08 MaxDP=6.90D-06 DE=-2.83D-10 OVMax= 7.17D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.30D-08    CP:  9.98D-01  1.09D+00  1.04D+00  1.03D+00  1.21D+00
                    CP:  2.41D+00  3.00D+00  3.00D+00  2.84D+00  1.46D+00
                    CP:  1.27D+00  1.47D+00
 E= -2905.10580153585     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 3.83D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10580153585     IErMin=13 ErrMin= 3.83D-07
 ErrMax= 3.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-11 BMatP= 7.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.899D-04 0.982D-03 0.727D-03-0.949D-04-0.139D-01-0.228D-01
 Coeff-Com: -0.560D-02 0.792D-01 0.797D-02-0.126D+00-0.553D+00 0.117D+00
 Coeff-Com:  0.152D+01
 Coeff:     -0.899D-04 0.982D-03 0.727D-03-0.949D-04-0.139D-01-0.228D-01
 Coeff:     -0.560D-02 0.792D-01 0.797D-02-0.126D+00-0.553D+00 0.117D+00
 Coeff:      0.152D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.99D-08 MaxDP=3.90D-06 DE=-5.37D-11 OVMax= 9.11D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.02D-08    CP:  9.98D-01  1.09D+00  1.04D+00  1.02D+00  1.21D+00
                    CP:  2.42D+00  3.00D+00  3.00D+00  2.87D+00  1.48D+00
                    CP:  1.38D+00  1.93D+00  1.98D+00
 E= -2905.10580153619     Delta-E=       -0.000000000348 Rises=F Damp=F
 DIIS: error= 2.84D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10580153619     IErMin=14 ErrMin= 2.84D-07
 ErrMax= 2.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-11 BMatP= 4.95D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.798D-04-0.217D-02 0.682D-02 0.174D-01 0.194D-01-0.403D-01
 Coeff-Com: -0.119D+00 0.340D-02 0.196D+00 0.136D+00-0.489D+00-0.112D+01
 Coeff-Com:  0.916D+00 0.148D+01
 Coeff:      0.798D-04-0.217D-02 0.682D-02 0.174D-01 0.194D-01-0.403D-01
 Coeff:     -0.119D+00 0.340D-02 0.196D+00 0.136D+00-0.489D+00-0.112D+01
 Coeff:      0.916D+00 0.148D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.90D-08 MaxDP=7.85D-06 DE=-3.48D-10 OVMax= 1.31D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.13D-08    CP:  9.98D-01  1.09D+00  1.04D+00  1.03D+00  1.21D+00
                    CP:  2.42D+00  3.00D+00  3.00D+00  2.89D+00  1.51D+00
                    CP:  1.47D+00  2.59D+00  3.00D+00  2.57D+00
 E= -2905.10580153636     Delta-E=       -0.000000000161 Rises=F Damp=F
 DIIS: error= 1.22D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10580153636     IErMin=15 ErrMin= 1.22D-07
 ErrMax= 1.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-12 BMatP= 3.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.695D-04-0.129D-02 0.251D-02 0.719D-02 0.132D-01-0.604D-02
 Coeff-Com: -0.468D-01-0.293D-01 0.737D-01 0.107D+00 0.297D-01-0.517D+00
 Coeff-Com: -0.273D+00 0.649D+00 0.990D+00
 Coeff:      0.695D-04-0.129D-02 0.251D-02 0.719D-02 0.132D-01-0.604D-02
 Coeff:     -0.468D-01-0.293D-01 0.737D-01 0.107D+00 0.297D-01-0.517D+00
 Coeff:     -0.273D+00 0.649D+00 0.990D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.23D-08 MaxDP=3.56D-06 DE=-1.61D-10 OVMax= 6.49D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.06D-08    CP:  9.98D-01  1.09D+00  1.04D+00  1.03D+00  1.22D+00
                    CP:  2.43D+00  3.00D+00  3.00D+00  2.91D+00  1.52D+00
                    CP:  1.43D+00  2.81D+00  3.00D+00  3.00D+00  1.58D+00
 E= -2905.10580153626     Delta-E=        0.000000000095 Rises=F Damp=F
 DIIS: error= 4.56D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2905.10580153636     IErMin=16 ErrMin= 4.56D-08
 ErrMax= 4.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-12 BMatP= 9.52D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.841D-05 0.427D-03-0.183D-02-0.428D-02-0.391D-02 0.163D-01
 Coeff-Com:  0.264D-01-0.664D-02-0.550D-01-0.163D-01 0.211D+00 0.268D+00
 Coeff-Com: -0.469D+00-0.351D+00 0.340D+00 0.105D+01
 Coeff:     -0.841D-05 0.427D-03-0.183D-02-0.428D-02-0.391D-02 0.163D-01
 Coeff:      0.264D-01-0.664D-02-0.550D-01-0.163D-01 0.211D+00 0.268D+00
 Coeff:     -0.469D+00-0.351D+00 0.340D+00 0.105D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.75D-08 MaxDP=2.23D-06 DE= 9.55D-11 OVMax= 3.01D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.00D-08    CP:  9.98D-01  1.09D+00  1.04D+00  1.03D+00  1.22D+00
                    CP:  2.44D+00  3.00D+00  3.00D+00  2.90D+00  1.52D+00
                    CP:  1.42D+00  2.77D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.50D+00
 E= -2905.10580153633     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 9.39D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2905.10580153636     IErMin=17 ErrMin= 9.39D-09
 ErrMax= 9.39D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-13 BMatP= 2.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-04 0.386D-03-0.115D-02-0.285D-02-0.389D-02 0.775D-02
 Coeff-Com:  0.177D-01 0.327D-02-0.350D-01-0.250D-01 0.811D-01 0.198D+00
 Coeff-Com: -0.148D+00-0.251D+00-0.228D-01 0.418D+00 0.764D+00
 Coeff:     -0.148D-04 0.386D-03-0.115D-02-0.285D-02-0.389D-02 0.775D-02
 Coeff:      0.177D-01 0.327D-02-0.350D-01-0.250D-01 0.811D-01 0.198D+00
 Coeff:     -0.148D+00-0.251D+00-0.228D-01 0.418D+00 0.764D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.33D-09 MaxDP=8.55D-07 DE=-6.82D-11 OVMax= 5.64D-07

 Error on total polarization charges =  0.01727
 SCF Done:  E(UBHandHLYP) =  -2905.10580154     A.U. after   17 cycles
            NFock= 17  Conv=0.43D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.900719257942D+03 PE=-1.117537724225D+04 EE= 3.219000482719D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Sun Jul 25 10:34:33 2021, MaxMem=  4294967296 cpu:      7611.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.11100351D+03


 **** Warning!!: The largest beta MO coefficient is  0.10901248D+03

 Leave Link  801 at Sun Jul 25 10:34:33 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sun Jul 25 10:34:35 2021, MaxMem=  4294967296 cpu:        37.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Jul 25 10:34:35 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Jul 25 10:48:54 2021, MaxMem=  4294967296 cpu:     13626.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 2.72D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.45D+01 5.16D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.28D-01 1.65D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.66D-03 7.58D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.62D-05 6.34D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.53D-07 5.00D-05.
    106 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.88D-09 4.01D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.57D-11 3.93D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.45D-13 4.54D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.06D-15 4.94D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 9.68D-16 1.77D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 1.85D-15 2.41D-09.
      3 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D-15 1.88D-09.
      3 vectors produced by pass 13 Test12= 8.78D-14 1.00D-09 XBig12= 2.01D-15 2.16D-09.
      3 vectors produced by pass 14 Test12= 8.78D-14 1.00D-09 XBig12= 3.09D-15 2.73D-09.
      2 vectors produced by pass 15 Test12= 8.78D-14 1.00D-09 XBig12= 1.15D-15 1.77D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   884 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.10 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Jul 25 12:16:10 2021, MaxMem=  4294967296 cpu:     83617.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Sun Jul 25 12:16:31 2021, MaxMem=  4294967296 cpu:       321.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Jul 25 12:16:32 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Jul 25 12:26:17 2021, MaxMem=  4294967296 cpu:      9283.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.25604169D-01-3.22077080D+00 4.24498848D-01
 Polarizability= 2.40794423D+02-4.79223967D+00 2.16942269D+02
                -6.47410500D+00-2.23796232D+00 1.93566306D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000004476   -0.000005044    0.000004566
      2        6           0.000000334   -0.000000110   -0.000000721
      3        6          -0.000001058    0.000001011   -0.000006130
      4        1          -0.000000231    0.000003340   -0.000006208
      5        1           0.000000583    0.000000249   -0.000004992
      6        1           0.000000442   -0.000000869   -0.000008239
      7        6           0.000001251   -0.000003116    0.000001293
      8        1          -0.000003044   -0.000006698   -0.000000202
      9        1           0.000001237   -0.000005680   -0.000001980
     10        1           0.000001131   -0.000004537    0.000001122
     11        6           0.000011367   -0.000006050   -0.000024745
     12        8           0.000006629    0.000000507   -0.000006788
     13        7          -0.000008671    0.000005168    0.000006277
     14        1          -0.000001627    0.000005984    0.000005266
     15        1           0.000000104    0.000001657    0.000021014
     16       29           0.000004669    0.000007654    0.000004141
     17        1          -0.000000861    0.000005192    0.000003494
     18        1          -0.000007793    0.000002691    0.000000249
     19        1          -0.000002882    0.000004912   -0.000001898
     20        6          -0.000001565    0.000000828    0.000001537
     21        6          -0.000001168   -0.000002849    0.000000850
     22        1           0.000003795   -0.000003085    0.000000329
     23        6           0.000000891   -0.000003552    0.000002010
     24        1           0.000001493   -0.000004594    0.000007244
     25        8          -0.000001040   -0.000010084    0.000011160
     26        6          -0.000005593   -0.000010587    0.000011905
     27        1           0.000000868    0.000001405    0.000002620
     28        7           0.000011870   -0.000016824   -0.000001103
     29        6          -0.000001721    0.000016575    0.000003930
     30        8          -0.000009983    0.000003011   -0.000006978
     31        1           0.000002117   -0.000004180    0.000006317
     32        1           0.000000581   -0.000003127    0.000004766
     33       17          -0.000001751    0.000008942   -0.000001978
     34        1           0.000002069    0.000003318   -0.000000872
     35        1          -0.000002647    0.000008965   -0.000008170
     36        8           0.000001330    0.000003423   -0.000012052
     37        1           0.000004290   -0.000006620   -0.000012612
     38        1           0.000001364   -0.000008906    0.000006492
     39        1          -0.000007179    0.000016019   -0.000000265
     40        1           0.000004874    0.000005659   -0.000000649
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000024745 RMS     0.000006384
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Jul 25 12:26:18 2021, MaxMem=  4294967296 cpu:         9.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000033236 RMS     0.000008904
 Search for a local minimum.
 Step number  21 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .89042D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -8.48D-08 DEPred=-9.41D-07 R= 9.02D-02
 Trust test= 9.02D-02 RLast= 2.12D-02 DXMaxT set to 3.57D-01
 ITU= -1  1  1  1  0 -1  0  0  1 -1  1  0  0  1  1  0 -1  1  1 -1
 ITU=  0
     Eigenvalues ---    0.00123   0.00166   0.00185   0.00209   0.00282
     Eigenvalues ---    0.00291   0.00332   0.00387   0.00438   0.00714
     Eigenvalues ---    0.01005   0.01278   0.01945   0.02025   0.02162
     Eigenvalues ---    0.02648   0.03599   0.03689   0.03778   0.03833
     Eigenvalues ---    0.04012   0.04087   0.04270   0.04385   0.04527
     Eigenvalues ---    0.04575   0.04707   0.04748   0.04781   0.04814
     Eigenvalues ---    0.04864   0.04882   0.04921   0.04930   0.05016
     Eigenvalues ---    0.05126   0.05218   0.05339   0.05649   0.05903
     Eigenvalues ---    0.05964   0.06205   0.06441   0.07036   0.08041
     Eigenvalues ---    0.08775   0.09565   0.10100   0.11240   0.11783
     Eigenvalues ---    0.12654   0.12692   0.12973   0.13143   0.13572
     Eigenvalues ---    0.13863   0.14246   0.14760   0.15028   0.15236
     Eigenvalues ---    0.15592   0.15948   0.16049   0.16079   0.17290
     Eigenvalues ---    0.18675   0.19115   0.19382   0.19948   0.20191
     Eigenvalues ---    0.20541   0.21880   0.25474   0.25884   0.26136
     Eigenvalues ---    0.27311   0.28857   0.30229   0.30631   0.31642
     Eigenvalues ---    0.32016   0.32942   0.34301   0.34519   0.34867
     Eigenvalues ---    0.34875   0.34927   0.35007   0.35018   0.35193
     Eigenvalues ---    0.35299   0.35483   0.35626   0.35692   0.35770
     Eigenvalues ---    0.36161   0.36312   0.36356   0.36535   0.38301
     Eigenvalues ---    0.39395   0.42824   0.46762   0.46879   0.47641
     Eigenvalues ---    0.47839   0.48590   0.51641   0.54991   0.55175
     Eigenvalues ---    0.75049   0.85604   0.88775   1.38185
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19   18   17
 RFO step:  Lambda=-6.51637405D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  8.77D-05 SmlDif=  1.00D-05
 RMS Error=  0.6205611635D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.05210    0.13057   -0.13109   -0.05410    0.00252
 Iteration  1 RMS(Cart)=  0.00563402 RMS(Int)=  0.00000683
 Iteration  2 RMS(Cart)=  0.00001292 RMS(Int)=  0.00000067
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000067
 ITry= 1 IFail=0 DXMaxC= 2.02D-02 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91590   0.00000  -0.00003  -0.00002  -0.00005   2.91585
    R2        2.86316   0.00002   0.00000   0.00003   0.00003   2.86319
    R3        2.78617  -0.00001   0.00000   0.00001   0.00001   2.78618
    R4        2.05352   0.00000   0.00003   0.00001   0.00004   2.05357
    R5        2.88144   0.00000   0.00001   0.00000   0.00001   2.88145
    R6        2.88299   0.00000   0.00000   0.00001   0.00001   2.88300
    R7        2.05583   0.00000  -0.00001  -0.00001  -0.00002   2.05581
    R8        2.05255   0.00000   0.00000   0.00000   0.00000   2.05255
    R9        2.05110   0.00000   0.00000   0.00000   0.00000   2.05110
   R10        2.04688   0.00000   0.00000   0.00000   0.00000   2.04688
   R11        2.05371   0.00000   0.00000   0.00000   0.00000   2.05370
   R12        2.05258   0.00000  -0.00002  -0.00001  -0.00003   2.05255
   R13        2.04990   0.00000   0.00000   0.00000   0.00001   2.04991
   R14        2.28123   0.00001   0.00001   0.00001   0.00002   2.28126
   R15        2.47044   0.00000  -0.00001  -0.00001  -0.00002   2.47042
   R16        1.90540   0.00000   0.00000  -0.00001  -0.00001   1.90539
   R17        1.90936  -0.00001  -0.00002  -0.00001  -0.00004   1.90932
   R18        3.82412   0.00000  -0.00016  -0.00005  -0.00021   3.82391
   R19        3.82867  -0.00001  -0.00024  -0.00016  -0.00041   3.82827
   R20        4.31916   0.00000  -0.00014   0.00004  -0.00010   4.31906
   R21        2.05712  -0.00001   0.00001  -0.00004  -0.00003   2.05709
   R22        2.04877   0.00000   0.00000   0.00002   0.00002   2.04879
   R23        2.05503   0.00000   0.00001   0.00001   0.00002   2.05505
   R24        2.88647   0.00000   0.00003  -0.00003   0.00000   2.88647
   R25        2.04943   0.00000   0.00000   0.00000   0.00000   2.04943
   R26        2.88654   0.00000   0.00000  -0.00003  -0.00003   2.88652
   R27        2.91931  -0.00001  -0.00002  -0.00005  -0.00006   2.91925
   R28        2.05528   0.00000   0.00000   0.00000   0.00001   2.05528
   R29        2.04217   0.00000  -0.00002   0.00004   0.00002   2.04220
   R30        2.05025   0.00000   0.00000   0.00000   0.00000   2.05026
   R31        2.44937   0.00000   0.00004   0.00002   0.00006   2.44942
   R32        1.81673   0.00000  -0.00001  -0.00001  -0.00001   1.81671
   R33        2.78495  -0.00001  -0.00003  -0.00010  -0.00013   2.78482
   R34        2.86401  -0.00001   0.00002  -0.00006  -0.00005   2.86397
   R35        2.05710  -0.00001   0.00001  -0.00003  -0.00002   2.05707
   R36        1.90870  -0.00001   0.00001  -0.00002  -0.00002   1.90868
   R37        1.90418   0.00000  -0.00001   0.00001   0.00001   1.90419
   R38        2.29843   0.00000  -0.00003  -0.00002  -0.00005   2.29838
   R39        1.81493   0.00000   0.00001   0.00000   0.00001   1.81494
    A1        2.02329   0.00000   0.00021   0.00006   0.00027   2.02357
    A2        1.96165   0.00002   0.00006   0.00001   0.00006   1.96171
    A3        1.89472  -0.00001  -0.00004   0.00001  -0.00002   1.89469
    A4        1.88082  -0.00003  -0.00001   0.00001   0.00000   1.88082
    A5        1.82802   0.00001  -0.00020  -0.00011  -0.00030   1.82772
    A6        1.86461   0.00000  -0.00006   0.00001  -0.00005   1.86456
    A7        1.97220   0.00000  -0.00005  -0.00003  -0.00008   1.97212
    A8        1.96935   0.00001   0.00011   0.00005   0.00016   1.96951
    A9        1.81243   0.00000  -0.00001  -0.00001  -0.00002   1.81241
   A10        1.94869  -0.00001   0.00001   0.00003   0.00004   1.94873
   A11        1.86614   0.00000  -0.00002  -0.00001  -0.00003   1.86611
   A12        1.88460   0.00000  -0.00006  -0.00004  -0.00009   1.88451
   A13        1.94099   0.00000  -0.00002  -0.00003  -0.00005   1.94093
   A14        1.90822   0.00000   0.00001   0.00001   0.00002   1.90824
   A15        1.95280   0.00000   0.00001   0.00001   0.00002   1.95282
   A16        1.88215   0.00000   0.00000   0.00000   0.00000   1.88214
   A17        1.89122   0.00000   0.00001   0.00001   0.00002   1.89124
   A18        1.88634   0.00000   0.00000   0.00000   0.00000   1.88634
   A19        1.96715   0.00001   0.00001   0.00001   0.00002   1.96716
   A20        1.94274   0.00000   0.00003   0.00003   0.00006   1.94280
   A21        1.91553   0.00000  -0.00005  -0.00004  -0.00009   1.91544
   A22        1.88698   0.00000   0.00005   0.00002   0.00007   1.88705
   A23        1.86896   0.00000  -0.00003  -0.00002  -0.00005   1.86891
   A24        1.87893   0.00000   0.00000  -0.00001   0.00000   1.87892
   A25        2.14714   0.00000  -0.00005  -0.00001  -0.00006   2.14708
   A26        1.99290   0.00001   0.00004   0.00004   0.00008   1.99299
   A27        2.14236  -0.00001   0.00000  -0.00003  -0.00004   2.14233
   A28        1.90138   0.00003  -0.00007   0.00001  -0.00006   1.90132
   A29        1.92310  -0.00001  -0.00001  -0.00002  -0.00003   1.92306
   A30        1.98623  -0.00003  -0.00002  -0.00003  -0.00005   1.98618
   A31        1.85554  -0.00001   0.00003   0.00000   0.00002   1.85557
   A32        1.92286   0.00000   0.00001  -0.00013  -0.00011   1.92275
   A33        1.87021   0.00002   0.00006   0.00017   0.00023   1.87044
   A34        1.66337  -0.00001   0.00006  -0.00022  -0.00016   1.66321
   A35        1.66695  -0.00001   0.00004  -0.00004   0.00000   1.66695
   A36        1.89138   0.00000  -0.00001   0.00000  -0.00001   1.89137
   A37        1.97597  -0.00001   0.00008  -0.00017  -0.00009   1.97587
   A38        1.86977   0.00000  -0.00002   0.00004   0.00002   1.86979
   A39        1.93950   0.00000   0.00002   0.00005   0.00007   1.93957
   A40        1.87907   0.00000  -0.00003   0.00003   0.00000   1.87907
   A41        1.90451   0.00000  -0.00004   0.00006   0.00002   1.90453
   A42        1.88984   0.00000   0.00001  -0.00005  -0.00004   1.88980
   A43        1.90306   0.00000  -0.00003   0.00006   0.00003   1.90309
   A44        1.88339   0.00000  -0.00010   0.00012   0.00002   1.88341
   A45        1.90293   0.00000  -0.00006   0.00017   0.00011   1.90304
   A46        1.93485  -0.00001   0.00002   0.00002   0.00003   1.93488
   A47        1.94857   0.00000   0.00016  -0.00030  -0.00015   1.94842
   A48        1.92492   0.00000   0.00006  -0.00008  -0.00002   1.92490
   A49        1.97006   0.00000   0.00002  -0.00009  -0.00007   1.96999
   A50        1.90853   0.00000  -0.00006   0.00014   0.00008   1.90861
   A51        1.89222   0.00000   0.00000   0.00001   0.00000   1.89222
   A52        1.87971   0.00000  -0.00002   0.00002   0.00000   1.87971
   A53        1.88588   0.00000   0.00000   0.00001   0.00001   1.88589
   A54        1.92764   0.00000  -0.00006   0.00008   0.00002   1.92766
   A55        2.00407  -0.00002  -0.00012   0.00021   0.00009   2.00416
   A56        2.01786   0.00002  -0.00002   0.00009   0.00007   2.01793
   A57        1.89288   0.00000   0.00023  -0.00021   0.00002   1.89291
   A58        1.84232   0.00002  -0.00008   0.00006  -0.00001   1.84231
   A59        1.86611   0.00000  -0.00005  -0.00006  -0.00011   1.86600
   A60        1.82729  -0.00002   0.00005  -0.00014  -0.00008   1.82721
   A61        1.97475   0.00001  -0.00019  -0.00019  -0.00038   1.97437
   A62        1.84863  -0.00001   0.00029   0.00029   0.00057   1.84920
   A63        1.92849   0.00001  -0.00023   0.00011  -0.00012   1.92836
   A64        1.92825   0.00002   0.00003  -0.00001   0.00003   1.92828
   A65        1.92808  -0.00003   0.00005  -0.00009  -0.00005   1.92804
   A66        1.85006   0.00000   0.00009  -0.00010   0.00000   1.85006
   A67        2.03334   0.00000  -0.00001  -0.00010  -0.00011   2.03324
   A68        2.12935   0.00000   0.00000   0.00012   0.00012   2.12947
   A69        2.12001   0.00001   0.00001  -0.00002  -0.00001   2.12000
   A70        1.91918  -0.00001   0.00005   0.00000   0.00005   1.91923
   A71        3.33032  -0.00002   0.00009  -0.00025  -0.00016   3.33016
   A72        3.14217   0.00000   0.00034  -0.00002   0.00032   3.14249
    D1       -1.35833  -0.00001  -0.00002  -0.00015  -0.00017  -1.35850
    D2        0.87313  -0.00001   0.00005  -0.00009  -0.00004   0.87309
    D3        2.90928  -0.00001   0.00003  -0.00012  -0.00008   2.90919
    D4        2.75095   0.00001  -0.00023  -0.00022  -0.00044   2.75051
    D5       -1.30077   0.00000  -0.00016  -0.00016  -0.00032  -1.30109
    D6        0.73538   0.00001  -0.00018  -0.00019  -0.00036   0.73501
    D7        0.69227   0.00000  -0.00016  -0.00024  -0.00040   0.69187
    D8        2.92374   0.00000  -0.00009  -0.00018  -0.00027   2.92346
    D9       -1.32331   0.00000  -0.00011  -0.00021  -0.00032  -1.32362
   D10       -2.38417   0.00000  -0.00178  -0.00111  -0.00289  -2.38706
   D11        0.79878   0.00000  -0.00154  -0.00101  -0.00255   0.79622
   D12       -0.16919   0.00000  -0.00155  -0.00105  -0.00260  -0.17178
   D13        3.01376   0.00000  -0.00131  -0.00095  -0.00226   3.01150
   D14        1.81173   0.00000  -0.00171  -0.00109  -0.00280   1.80894
   D15       -1.28850   0.00000  -0.00148  -0.00099  -0.00247  -1.29097
   D16       -1.37225   0.00000   0.00076  -0.00016   0.00060  -1.37165
   D17        0.65704   0.00001   0.00075  -0.00017   0.00058   0.65762
   D18        2.75795   0.00001   0.00081   0.00002   0.00083   2.75878
   D19        2.66045   0.00001   0.00045  -0.00025   0.00020   2.66066
   D20       -1.59344   0.00001   0.00044  -0.00026   0.00018  -1.59326
   D21        0.50747   0.00001   0.00050  -0.00007   0.00043   0.50790
   D22        0.70415   0.00000   0.00071  -0.00014   0.00058   0.70473
   D23        2.73344   0.00001   0.00069  -0.00014   0.00055   2.73399
   D24       -1.44883   0.00001   0.00076   0.00004   0.00080  -1.44803
   D25       -0.90435   0.00000  -0.00013  -0.00016  -0.00029  -0.90464
   D26       -2.98082   0.00000  -0.00012  -0.00015  -0.00027  -2.98108
   D27        1.21331   0.00000  -0.00012  -0.00016  -0.00028   1.21303
   D28        3.13662   0.00000  -0.00025  -0.00023  -0.00048   3.13614
   D29        1.06015   0.00000  -0.00024  -0.00022  -0.00045   1.05970
   D30       -1.02891   0.00000  -0.00024  -0.00023  -0.00047  -1.02938
   D31        1.07889   0.00000  -0.00017  -0.00020  -0.00037   1.07852
   D32       -0.99758   0.00000  -0.00016  -0.00018  -0.00034  -0.99793
   D33       -3.08664   0.00000  -0.00017  -0.00020  -0.00036  -3.08701
   D34        0.92345   0.00000   0.00016   0.00018   0.00034   0.92379
   D35       -1.20015   0.00000   0.00008   0.00012   0.00019  -1.19995
   D36        3.00478   0.00000   0.00009   0.00013   0.00022   3.00500
   D37       -3.11600   0.00000   0.00020   0.00020   0.00040  -3.11560
   D38        1.04358   0.00000   0.00012   0.00014   0.00026   1.04384
   D39       -1.03468   0.00000   0.00013   0.00015   0.00028  -1.03440
   D40       -1.06938   0.00000   0.00014   0.00019   0.00033  -1.06905
   D41        3.09020   0.00000   0.00006   0.00013   0.00019   3.09039
   D42        1.01194   0.00000   0.00008   0.00014   0.00021   1.01215
   D43        3.09411   0.00000  -0.00008   0.00004  -0.00005   3.09406
   D44       -0.00626   0.00000   0.00015   0.00013   0.00028  -0.00597
   D45        1.37565   0.00002   0.00253   0.00176   0.00429   1.37994
   D46       -0.76559   0.00000   0.00263   0.00186   0.00449  -0.76110
   D47       -2.77713   0.00001   0.00256   0.00183   0.00439  -2.77274
   D48       -1.69641   0.00003   0.00460   0.00256   0.00715  -1.68925
   D49        2.49840   0.00001   0.00453   0.00252   0.00704   2.50545
   D50        0.44539   0.00002   0.00434   0.00247   0.00681   0.45220
   D51        2.37669   0.00002   0.00476   0.00281   0.00757   2.38426
   D52        0.28831   0.00000   0.00469   0.00277   0.00746   0.29577
   D53       -1.76470   0.00001   0.00450   0.00273   0.00723  -1.75748
   D54        0.38327   0.00002   0.00448   0.00266   0.00714   0.39041
   D55       -1.70511   0.00000   0.00441   0.00262   0.00703  -1.69808
   D56        2.52506   0.00001   0.00422   0.00257   0.00680   2.53186
   D57       -3.11315   0.00002   0.00204   0.00089   0.00293  -3.11022
   D58        1.05518   0.00000   0.00192   0.00082   0.00274   1.05792
   D59       -0.94093   0.00000   0.00177   0.00072   0.00250  -0.93844
   D60       -0.94139   0.00000  -0.00014   0.00067   0.00053  -0.94086
   D61       -3.00979   0.00000  -0.00007   0.00054   0.00046  -3.00932
   D62        1.12148   0.00000  -0.00024   0.00079   0.00055   1.12203
   D63       -3.07469   0.00000  -0.00020   0.00076   0.00056  -3.07413
   D64        1.14010   0.00000  -0.00013   0.00062   0.00049   1.14059
   D65       -1.01181   0.00000  -0.00030   0.00088   0.00058  -1.01124
   D66        1.13908   0.00000  -0.00015   0.00066   0.00051   1.13959
   D67       -0.92932   0.00000  -0.00008   0.00052   0.00044  -0.92888
   D68       -3.08123   0.00000  -0.00025   0.00078   0.00052  -3.08071
   D69       -3.11333   0.00000  -0.00068   0.00147   0.00079  -3.11255
   D70        1.05038   0.00000  -0.00073   0.00158   0.00085   1.05122
   D71       -1.04941   0.00000  -0.00071   0.00153   0.00082  -1.04859
   D72       -1.05324   0.00001  -0.00072   0.00153   0.00081  -1.05243
   D73        3.11047   0.00000  -0.00078   0.00165   0.00087   3.11135
   D74        1.01069   0.00000  -0.00075   0.00160   0.00085   1.01153
   D75        1.09048   0.00000  -0.00064   0.00147   0.00084   1.09132
   D76       -1.02899   0.00000  -0.00069   0.00159   0.00090  -1.02810
   D77       -3.12878  -0.00001  -0.00066   0.00153   0.00087  -3.12791
   D78        1.37053   0.00001  -0.00098   0.00221   0.00123   1.37176
   D79       -0.78203  -0.00001  -0.00074   0.00186   0.00111  -0.78092
   D80       -2.82698   0.00000  -0.00096   0.00212   0.00116  -2.82582
   D81       -0.69626   0.00002  -0.00094   0.00219   0.00125  -0.69501
   D82       -2.84882   0.00000  -0.00070   0.00184   0.00113  -2.84769
   D83        1.38942   0.00000  -0.00092   0.00210   0.00118   1.39060
   D84       -2.82166   0.00002  -0.00099   0.00217   0.00119  -2.82047
   D85        1.30897   0.00000  -0.00075   0.00182   0.00107   1.31004
   D86       -0.73598   0.00000  -0.00097   0.00209   0.00112  -0.73487
   D87       -3.09789   0.00001  -0.00007   0.00025   0.00017  -3.09772
   D88        0.01074   0.00000  -0.00006   0.00028   0.00023   0.01097
   D89       -2.69718   0.00000  -0.00082  -0.00160  -0.00242  -2.69959
   D90       -0.62793   0.00000  -0.00056  -0.00136  -0.00192  -0.62985
   D91        1.41357  -0.00001  -0.00040  -0.00154  -0.00194   1.41163
   D92       -0.45351   0.00002  -0.00100  -0.00127  -0.00228  -0.45578
   D93        1.61574   0.00002  -0.00074  -0.00104  -0.00178   1.61396
   D94       -2.62595   0.00002  -0.00059  -0.00121  -0.00180  -2.62774
   D95        1.48551   0.00001  -0.00100  -0.00142  -0.00242   1.48308
   D96       -2.72843   0.00001  -0.00074  -0.00119  -0.00193  -2.73036
   D97       -0.68693   0.00001  -0.00058  -0.00136  -0.00194  -0.68888
   D98       -0.65026   0.00000  -0.00103   0.00201   0.00098  -0.64928
   D99        2.52411   0.00001  -0.00104   0.00197   0.00093   2.52504
   D100      -2.88571   0.00000  -0.00078   0.00161   0.00083  -2.88488
   D101       0.28865   0.00001  -0.00080   0.00157   0.00077   0.28943
   D102       1.43109   0.00000  -0.00071   0.00171   0.00099   1.43209
   D103      -1.67773   0.00001  -0.00073   0.00167   0.00094  -1.67679
         Item               Value     Threshold  Converged?
 Maximum Force            0.000033     0.000450     YES
 RMS     Force            0.000009     0.000300     YES
 Maximum Displacement     0.020188     0.001800     NO 
 RMS     Displacement     0.005635     0.001200     NO 
 Predicted change in Energy=-3.601221D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Jul 25 12:26:19 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.889324   -0.233489    0.454011
      2          6           0       -4.035939   -0.983252   -0.255912
      3          6           0       -5.355235   -0.219309   -0.226518
      4          1           0       -5.611060    0.084234    0.784506
      5          1           0       -6.150405   -0.861224   -0.592212
      6          1           0       -5.323558    0.665386   -0.850661
      7          6           0       -3.670488   -1.421334   -1.670847
      8          1           0       -2.745215   -1.990154   -1.708145
      9          1           0       -3.569198   -0.567635   -2.334692
     10          1           0       -4.452315   -2.058132   -2.070785
     11          6           0       -2.256129    0.900710   -0.325923
     12          8           0       -1.063314    1.079897   -0.374847
     13          7           0       -1.809590   -1.139056    0.887516
     14          1           0       -2.094849   -1.606730    1.734013
     15          1           0       -1.664282   -1.863351    0.198219
     16         29           0       -0.031313   -0.214659    1.166583
     17          1           0        4.397254   -0.663712    0.413181
     18          1           0        4.237629    1.320537    1.881927
     19          1           0        4.219722    2.380245    0.475585
     20          6           0        4.563044    1.419682    0.852509
     21          6           0        4.088466    0.275840   -0.041648
     22          1           0        4.478313    1.354103   -1.872923
     23          6           0        4.750226    0.407239   -1.412048
     24          1           0        4.479320   -0.391549   -2.087641
     25          8           0        2.590008   -1.640583   -1.597622
     26          6           0        2.547621    0.266599   -0.151728
     27          1           0        5.647373    1.437876    0.860595
     28          7           0        1.835769    0.568869    1.102699
     29          6           0        1.935153   -1.020508   -0.666626
     30          8           0        0.867434   -1.426915   -0.249407
     31          1           0        2.106915   -2.420221   -1.885730
     32          1           0        5.828585    0.395883   -1.293192
     33         17           0       -0.559051    0.642856    3.218386
     34          1           0       -4.174636   -1.877937    0.347248
     35          1           0       -3.285677    0.235458    1.350624
     36          8           0       -3.115443    1.699551   -0.902497
     37          1           0       -2.652378    2.416958   -1.342172
     38          1           0        2.249294    1.023110   -0.875362
     39          1           0        2.328645    0.176441    1.892150
     40          1           0        1.806338    1.563695    1.260234
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543003   0.000000
     3  C    2.558132   1.524800   0.000000
     4  H    2.760076   2.168640   1.086164   0.000000
     5  H    3.481850   2.144517   1.085395   1.755031   0.000000
     6  H    2.904417   2.174786   1.083164   1.759024   1.755280
     7  C    2.556602   1.525619   2.523752   3.472940   2.761733
     8  H    2.789544   2.188333   3.484726   4.327755   3.757008
     9  H    2.889766   2.170694   2.784898   3.784643   3.128108
    10  H    3.485234   2.150001   2.756421   3.753013   2.549957
    11  C    1.515137   2.592670   3.296784   3.627016   4.282605
    12  O    2.397145   3.620391   4.486705   4.797649   5.449192
    13  N    1.474382   2.507654   3.828656   3.994774   4.594503
    14  H    2.038476   2.848922   4.049536   4.015553   4.734410
    15  H    2.054899   2.570129   4.062808   4.440031   4.664155
    16  Cu   2.945563   4.318710   5.503172   5.600794   6.399585
    17  H    7.299383   8.465727   9.783545  10.043090  10.597308
    18  H    7.432860   8.850408   9.941816   9.986463  10.899206
    19  H    7.574339   8.944503   9.946378  10.100068  10.917273
    20  C    7.643923   8.996954  10.110531  10.261599  11.048427
    21  C    7.013890   8.224183   9.458480   9.736532  10.316517
    22  H    7.887785   8.976104  10.093807  10.510468  10.932408
    23  C    7.890212   8.970330  10.194037  10.596482  11.004767
    24  H    7.796275   8.730120  10.010591  10.501970  10.744672
    25  O    6.017657   6.792308   8.186992   8.712465   8.832501
    26  C    5.493394   6.701958   7.918133   8.214247   8.781894
    27  H    8.708270  10.043653  11.179689  11.339772  12.107191
    28  N    4.836433   6.223492   7.355174   7.469363   8.288357
    29  C    5.015058   5.985316   7.347474   7.763476   8.087469
    30  O    4.004035   4.923408   6.338805   6.732267   7.048942
    31  H    5.934526   6.515815   7.954916   8.542224   8.502176
    32  H    8.913516  10.014329  11.251404  11.630968  12.065152
    33  Cl   3.720205   5.177231   5.967753   5.635479   6.931533
    34  H    2.089888   1.087888   2.115199   2.470753   2.412458
    35  H    1.086701   2.151535   2.641451   2.398075   3.630976
    36  O    2.372317   2.909092   3.025829   3.418088   3.983069
    37  H    3.210497   3.828267   3.937007   4.326448   4.852330
    38  H    5.454509   6.626716   7.732624   8.088375   8.613120
    39  H    5.428029   6.816670   7.980438   8.017125   8.896241
    40  H    5.092064   6.551171   7.528457   7.578450   8.521828
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785632   0.000000
     8  H    3.799345   1.086774   0.000000
     9  H    2.607770   1.086164   1.759281   0.000000
    10  H    3.108909   1.084766   1.746517   1.752463   0.000000
    11  C    3.120873   3.033334   3.241424   2.813421   4.077073
    12  O    4.306727   3.838375   3.745889   3.582570   4.920240
    13  N    4.315697   3.176136   2.887424   3.715557   4.071884
    14  H    4.718857   3.756338   3.523980   4.450593   4.498655
    15  H    4.570006   2.777345   2.195158   3.423920   3.599923
    16  Cu   5.731632   4.769765   4.333786   4.990005   5.781367
    17  H    9.892319   8.366936   7.567981   8.427598   9.296740
    18  H    9.965569   9.092764   8.521115   9.071473  10.126918
    19  H    9.786412   9.017460   8.507609   8.789479  10.069132
    20  C   10.060549   9.068061   8.461357   8.957736  10.095421
    21  C    9.454758   8.107777   7.389935   8.037993   9.083489
    22  H    9.879070   8.610856   7.961819   8.286661   9.562354
    23  C   10.092716   8.620851   7.875074   8.427009   9.549804
    24  H    9.936984   8.225178   7.409012   8.054235   9.085807
    25  O    8.276471   6.264762   5.347805   6.295261   7.070541
    26  C    7.912205   6.619797   5.960660   6.548034   7.621434
    27  H   11.130429  10.070045   9.422597   9.958771  11.082362
    28  N    7.421650   6.478605   5.952718   6.505457   7.517456
    29  C    7.454193   5.708969   4.891913   5.769352   6.621788
    30  O    6.562591   4.755339   3.936544   4.976995   5.658231
    31  H    8.111983   5.867055   4.874388   5.987647   6.571823
    32  H   11.164173   9.678702   8.909287   9.504284  10.598290
    33  Cl   6.265635   6.151952   5.998563   6.431403   7.101280
    34  H    3.037021   2.129638   2.506088   3.045693   2.440586
    35  H    3.030421   3.467322   3.821192   3.782445   4.281079
    36  O    2.438843   3.261649   3.794741   2.719781   4.155997
    37  H    3.231840   3.984603   4.423256   3.276194   4.878226
    38  H    7.581336   6.453830   5.892232   6.206043   7.472259
    39  H    8.143605   7.158032   6.587891   7.294135   8.165758
    40  H    7.489877   6.891825   6.492900   6.808998   7.961411
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207190   0.000000
    13  N    2.415051   2.659744   0.000000
    14  H    3.249092   3.567817   1.008290   0.000000
    15  H    2.874898   3.058150   1.010370   1.615519   0.000000
    16  Cu   2.901969   2.262058   2.023526   2.553041   2.514459
    17  H    6.874677   5.786101   6.243065   6.691882   6.182845
    18  H    6.871663   5.766362   6.603583   6.977897   6.914085
    19  H    6.690896   5.506779   6.993409   7.573204   7.259927
    20  C    6.939679   5.768688   6.867228   7.366393   7.070077
    21  C    6.381627   5.224785   6.136151   6.703016   6.142295
    22  H    6.924701   5.747091   7.305723   8.061202   7.236927
    23  C    7.107193   5.943527   7.121110   7.798001   6.992457
    24  H    7.080950   5.984949   6.997194   7.700740   6.718275
    25  O    5.617867   4.716244   5.077785   5.748810   4.623166
    26  C    4.848551   3.708111   4.694803   5.349570   4.732787
    27  H    8.010100   6.832846   7.889715   8.365075   8.049667
    28  N    4.346804   3.293778   4.031371   4.536689   4.357079
    29  C    4.623202   3.672553   4.056169   4.727328   3.796614
    30  O    3.896195   3.166643   2.922655   3.569510   2.607764
    31  H    5.700678   4.958221   4.967020   5.605276   4.344523
    32  H    8.158005   6.986380   8.090318   8.715230   7.966901
    33  Cl   3.938107   3.654669   3.189359   3.102044   4.077256
    34  H    3.443066   4.353220   2.535996   2.514396   2.514816
    35  H    2.076858   2.937553   2.069441   2.226817   2.891704
    36  O    1.307289   2.207627   3.600983   4.350205   4.001464
    37  H    1.867829   2.290977   4.281008   5.095470   4.655125
    38  H    4.540451   3.350688   4.925164   5.709332   4.979991
    39  H    5.144372   4.178624   4.456996   4.772002   4.793081
    40  H    4.411245   3.338031   4.529759   5.049289   4.991766
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.514584   0.000000
    18  H    4.592648   2.473851   0.000000
    19  H    5.028151   3.049768   1.760993   0.000000
    20  C    4.886494   2.135655   1.084170   1.087485   0.000000
    21  C    4.321226   1.088566   2.194033   2.171009   1.527454
    22  H    5.660065   3.050314   3.762705   2.575912   2.727537
    23  C    5.468017   2.145457   3.456464   2.781609   2.487629
    24  H    5.564807   2.516926   4.329795   3.784225   3.454280
    25  O    4.067605   2.874673   4.856969   4.808452   4.388761
    26  C    2.936060   2.146099   2.846518   2.767119   2.529826
    27  H    5.922159   2.485890   1.744782   1.753418   1.084512
    28  N    2.025831   2.925047   2.634603   3.059017   2.867840
    29  C    2.806606   2.712052   4.156562   4.253119   3.894625
    30  O    2.069381   3.671666   4.842447   5.124248   4.793210
    31  H    4.330489   3.689982   5.720878   5.751889   5.317459
    32  H    6.384486   2.466406   3.669810   3.107202   2.693287
    33  Cl   2.285549   5.843051   5.025287   5.777382   5.695321
    34  H    4.539265   8.657713   9.129714   9.413492   9.352894
    35  H    3.290495   7.791966   7.619699   7.854732   7.953170
    36  O    4.178174   7.984775   7.871742   7.494471   7.881467
    37  H    4.482102   7.891077   7.685646   7.108541   7.607463
    38  H    3.301935   3.019842   3.412415   2.747628   2.914832
    39  H    2.499762   2.678124   2.225597   3.231034   2.760261
    40  H    2.558960   3.520183   2.521270   2.665868   2.790413
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160601   0.000000
    23  C    1.527478   1.087609   0.000000
    24  H    2.187296   1.758808   1.080684   0.000000
    25  O    2.887751   3.551004   2.982374   2.317262   0.000000
    26  C    1.544801   2.805842   2.541586   2.812896   2.393689
    27  H    2.143492   2.974195   2.651790   3.661043   4.986704
    28  N    2.543628   4.056348   3.852810   4.253121   3.569634
    29  C    2.589956   3.682607   3.243263   2.981218   1.296180
    30  O    3.649327   4.838214   4.448813   4.182920   2.197863
    31  H    3.820461   4.457489   3.899486   3.128032   0.961364
    32  H    2.146808   1.754282   1.084948   1.752630   3.837740
    33  Cl   5.688755   7.197383   7.048749   7.389797   6.190686
    34  H    8.548032   9.499935   9.379250   9.112025   7.042675
    35  H    7.504534   8.480693   8.499271   8.515279   6.836326
    36  O    7.393532   7.663301   7.987394   7.966034   6.647696
    37  H    7.191296   7.228977   7.670880   7.700945   6.634117
    38  H    2.153148   2.464389   2.630968   2.905839   2.780828
    39  H    2.616568   4.492631   4.103054   4.559250   3.943145
    40  H    2.926018   4.123112   4.140648   4.709149   4.364502
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.464845   0.000000
    28  N    1.473665   3.916901   0.000000
    29  C    1.515546   4.707083   2.380443   0.000000
    30  O    2.387584   5.682161   2.597887   1.216250   0.000000
    31  H    3.228000   5.912872   4.235433   1.864112   2.280466
    32  H    3.476260   2.399456   4.659700   4.190174   5.387495
    33  Cl   4.598983   6.686623   3.196367   4.907254   4.283035
    34  H    7.073666  10.379306   6.533187   6.252411   5.097243
    35  H    6.023735   9.026921   5.138271   5.736184   4.750990
    36  O    5.889592   8.942253   5.460197   5.741330   5.105352
    37  H    5.751625   8.642722   5.434730   5.772173   5.325277
    38  H    1.088556   3.838296   2.071247   2.078132   2.881663
    39  H    2.057551   3.697199   1.010030   2.852167   3.048304
    40  H    2.055625   3.863818   1.007652   3.226064   3.479124
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.704504   0.000000
    33  Cl   6.522408   7.824143   0.000000
    34  H    6.688659  10.388731   5.260255   0.000000
    35  H    6.826907   9.491326   3.330015   2.502688   0.000000
    36  O    6.724008   9.046979   4.963206   3.934739   2.692415
    37  H    6.807689   8.718594   5.322419   4.859787   3.522948
    38  H    3.591329   3.657775   4.978972   7.153861   6.017583
    39  H    4.589575   4.737525   3.211733   6.992844   5.640686
    40  H    5.085177   4.905328   3.205833   6.960634   5.263174
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960425   0.000000
    38  H    5.407283   5.117334   0.000000
    39  H    6.306188   6.347547   2.895215   0.000000
    40  H    5.377712   5.232659   2.247045   1.611396   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 6.11D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.793038    0.146679    0.081353
      2          6           0       -3.985175   -0.755541    0.463017
      3          6           0       -5.254749   -0.425540   -0.314349
      4          1           0       -5.489301    0.633194   -0.252539
      5          1           0       -6.088758   -0.976145    0.109142
      6          1           0       -5.169801   -0.695710   -1.359832
      7          6           0       -3.650328   -2.242134    0.389316
      8          1           0       -2.762000   -2.500892    0.959399
      9          1           0       -3.497895   -2.562068   -0.637406
     10          1           0       -4.470774   -2.823247    0.796615
     11          6           0       -2.092638   -0.194904   -1.218032
     12          8           0       -0.891140   -0.205483   -1.334652
     13          7           0       -1.770370    0.204771    1.141815
     14          1           0       -2.082228    0.836778    1.862897
     15          1           0       -1.671436   -0.699934    1.580641
     16         29           0        0.062128    0.751211    0.479989
     17          1           0        4.453004   -0.217856    0.883216
     18          1           0        4.419118    1.862763   -0.454624
     19          1           0        4.463790    0.924815   -1.944375
     20          6           0        4.747941    0.928067   -0.894675
     21          6           0        4.201865   -0.302199   -0.172621
     22          1           0        4.653795   -1.640435   -1.807577
     23          6           0        4.867690   -1.552158   -0.744869
     24          1           0        4.546635   -2.460565   -0.255383
     25          8           0        2.584840   -2.400746    0.976481
     26          6           0        2.663166   -0.371627   -0.290912
     27          1           0        5.831340    0.916230   -0.847011
     28          7           0        1.973872    0.925019   -0.167327
     29          6           0        1.971390   -1.294977    0.691814
     30          8           0        0.881474   -1.023788    1.158508
     31          1           0        2.053970   -2.935148    1.573819
     32          1           0        5.943532   -1.470810   -0.630584
     33         17           0       -0.407519    2.985735    0.379654
     34          1           0       -4.177598   -0.505977    1.504261
     35          1           0       -3.157874    1.160524   -0.059832
     36          8           0       -2.902183   -0.429836   -2.217256
     37          1           0       -2.396621   -0.597243   -3.016504
     38          1           0        2.410627   -0.772400   -1.270994
     39          1           0        2.443192    1.511859    0.507593
     40          1           0        2.006211    1.425959   -1.041041
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5470976      0.1850802      0.1616967
 Leave Link  202 at Sun Jul 25 12:26:19 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2150.7126768007 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2747
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.88D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     191
 GePol: Fraction of low-weight points (<1% of avg)   =       6.95%
 GePol: Cavity surface area                          =    371.329 Ang**2
 GePol: Cavity volume                                =    401.726 Ang**3
 Leave Link  301 at Sun Jul 25 12:26:19 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.74D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   593   593   593   593   593 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sun Jul 25 12:26:20 2021, MaxMem=  4294967296 cpu:        14.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Jul 25 12:26:20 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001995    0.000193    0.000191 Ang=   0.23 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75902904149    
 Leave Link  401 at Sun Jul 25 12:26:27 2021, MaxMem=  4294967296 cpu:       104.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22638027.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.00D-15 for   2745.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.62D-15 for   1690    119.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.11D-15 for   2736.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.44D-11 for   2476   2472.
 E= -2905.10570063596    
 DIIS: error= 1.74D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10570063596     IErMin= 1 ErrMin= 1.74D-04
 ErrMax= 1.74D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-04 BMatP= 2.84D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.472 Goal=   None    Shift=    0.000
 Gap=     0.470 Goal=   None    Shift=    0.000
 RMSDP=1.15D-04 MaxDP=1.20D-02              OVMax= 1.29D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.15D-04    CP:  1.00D+00
 E= -2905.10580029158     Delta-E=       -0.000099655618 Rises=F Damp=F
 DIIS: error= 3.43D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10580029158     IErMin= 2 ErrMin= 3.43D-05
 ErrMax= 3.43D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-06 BMatP= 2.84D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.961D-01 0.110D+01
 Coeff:     -0.961D-01 0.110D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.74D-05 MaxDP=2.34D-03 DE=-9.97D-05 OVMax= 4.53D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.31D-05    CP:  1.00D+00  1.10D+00
 E= -2905.10580336624     Delta-E=       -0.000003074662 Rises=F Damp=F
 DIIS: error= 2.56D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10580336624     IErMin= 3 ErrMin= 2.56D-05
 ErrMax= 2.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-06 BMatP= 7.94D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.591D-01 0.492D+00 0.567D+00
 Coeff:     -0.591D-01 0.492D+00 0.567D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.47D-06 MaxDP=9.82D-04 DE=-3.07D-06 OVMax= 2.25D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.29D-06    CP:  1.00D+00  1.10D+00  9.00D-01
 E= -2905.10580407271     Delta-E=       -0.000000706471 Rises=F Damp=F
 DIIS: error= 8.11D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10580407271     IErMin= 4 ErrMin= 8.11D-06
 ErrMax= 8.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-07 BMatP= 4.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.470D-02-0.121D-01 0.206D+00 0.811D+00
 Coeff:     -0.470D-02-0.121D-01 0.206D+00 0.811D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.38D-06 MaxDP=4.00D-04 DE=-7.06D-07 OVMax= 8.29D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.75D-06    CP:  1.00D+00  1.10D+00  1.01D+00  8.63D-01
 E= -2905.10580416537     Delta-E=       -0.000000092660 Rises=F Damp=F
 DIIS: error= 7.07D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10580416537     IErMin= 5 ErrMin= 7.07D-06
 ErrMax= 7.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-08 BMatP= 3.65D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.272D-02-0.490D-01 0.519D-01 0.401D+00 0.594D+00
 Coeff:      0.272D-02-0.490D-01 0.519D-01 0.401D+00 0.594D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.86D-07 MaxDP=1.10D-04 DE=-9.27D-08 OVMax= 5.49D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.80D-07    CP:  1.00D+00  1.10D+00  1.02D+00  9.37D-01  9.03D-01
 E= -2905.10580419054     Delta-E=       -0.000000025168 Rises=F Damp=F
 DIIS: error= 6.34D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10580419054     IErMin= 6 ErrMin= 6.34D-06
 ErrMax= 6.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 7.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-02-0.105D-01-0.148D-01-0.103D-01 0.140D+00 0.895D+00
 Coeff:      0.123D-02-0.105D-01-0.148D-01-0.103D-01 0.140D+00 0.895D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.38D-07 MaxDP=1.05D-04 DE=-2.52D-08 OVMax= 7.10D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.74D-07    CP:  1.00D+00  1.10D+00  1.02D+00  9.78D-01  9.33D-01
                    CP:  1.32D+00
 E= -2905.10580420655     Delta-E=       -0.000000016013 Rises=F Damp=F
 DIIS: error= 5.63D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10580420655     IErMin= 7 ErrMin= 5.63D-06
 ErrMax= 5.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.490D-03 0.150D-01-0.286D-01-0.170D+00-0.172D+00 0.485D+00
 Coeff-Com:  0.871D+00
 Coeff:     -0.490D-03 0.150D-01-0.286D-01-0.170D+00-0.172D+00 0.485D+00
 Coeff:      0.871D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.67D-07 MaxDP=6.59D-05 DE=-1.60D-08 OVMax= 8.43D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.15D-07    CP:  1.00D+00  1.10D+00  1.01D+00  1.00D+00  1.00D+00
                    CP:  1.71D+00  1.50D+00
 E= -2905.10580422242     Delta-E=       -0.000000015865 Rises=F Damp=F
 DIIS: error= 4.82D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10580422242     IErMin= 8 ErrMin= 4.82D-06
 ErrMax= 4.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-09 BMatP= 1.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-02 0.164D-01-0.579D-02-0.863D-01-0.194D+00-0.396D+00
 Coeff-Com:  0.481D+00 0.119D+01
 Coeff:     -0.117D-02 0.164D-01-0.579D-02-0.863D-01-0.194D+00-0.396D+00
 Coeff:      0.481D+00 0.119D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.71D-07 MaxDP=1.21D-04 DE=-1.59D-08 OVMax= 1.26D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.81D-07    CP:  1.00D+00  1.10D+00  1.01D+00  1.02D+00  1.06D+00
                    CP:  2.14D+00  2.30D+00  2.12D+00
 E= -2905.10580424113     Delta-E=       -0.000000018715 Rises=F Damp=F
 DIIS: error= 3.50D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10580424113     IErMin= 9 ErrMin= 3.50D-06
 ErrMax= 3.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-09 BMatP= 6.75D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-03-0.677D-02 0.282D-01 0.139D+00 0.736D-01-0.805D+00
 Coeff-Com: -0.656D+00 0.684D+00 0.154D+01
 Coeff:     -0.161D-03-0.677D-02 0.282D-01 0.139D+00 0.736D-01-0.805D+00
 Coeff:     -0.656D+00 0.684D+00 0.154D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.15D-07 MaxDP=1.81D-04 DE=-1.87D-08 OVMax= 2.04D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.26D-07    CP:  1.00D+00  1.10D+00  9.98D-01  1.05D+00  1.08D+00
                    CP:  2.61D+00  3.00D+00  3.00D+00  2.41D+00
 E= -2905.10580426013     Delta-E=       -0.000000018998 Rises=F Damp=F
 DIIS: error= 1.60D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10580426013     IErMin=10 ErrMin= 1.60D-06
 ErrMax= 1.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-10 BMatP= 3.91D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.651D-03-0.121D-01 0.110D-01 0.895D-01 0.131D+00-0.444D-03
 Coeff-Com: -0.474D+00-0.450D+00 0.425D+00 0.128D+01
 Coeff:      0.651D-03-0.121D-01 0.110D-01 0.895D-01 0.131D+00-0.444D-03
 Coeff:     -0.474D+00-0.450D+00 0.425D+00 0.128D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.87D-07 MaxDP=1.14D-04 DE=-1.90D-08 OVMax= 1.34D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.01D-07    CP:  1.00D+00  1.10D+00  9.92D-01  1.07D+00  1.09D+00
                    CP:  2.83D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
 E= -2905.10580426502     Delta-E=       -0.000000004886 Rises=F Damp=F
 DIIS: error= 4.93D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10580426502     IErMin=11 ErrMin= 4.93D-07
 ErrMax= 4.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 9.97D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.211D-03-0.266D-02-0.439D-03 0.786D-02 0.276D-01 0.101D+00
 Coeff-Com: -0.525D-01-0.207D+00-0.818D-01 0.361D+00 0.847D+00
 Coeff:      0.211D-03-0.266D-02-0.439D-03 0.786D-02 0.276D-01 0.101D+00
 Coeff:     -0.525D-01-0.207D+00-0.818D-01 0.361D+00 0.847D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.84D-08 MaxDP=2.08D-05 DE=-4.89D-09 OVMax= 1.80D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.28D-08    CP:  1.00D+00  1.10D+00  9.92D-01  1.07D+00  1.09D+00
                    CP:  2.87D+00  3.00D+00  3.00D+00  3.00D+00  2.27D+00
                    CP:  1.17D+00
 E= -2905.10580426515     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 3.52D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10580426515     IErMin=12 ErrMin= 3.52D-07
 ErrMax= 3.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-11 BMatP= 1.38D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.522D-04 0.151D-02-0.246D-02-0.156D-01-0.162D-01 0.389D-01
 Coeff-Com:  0.819D-01 0.106D-01-0.125D+00-0.126D+00 0.365D+00 0.788D+00
 Coeff:     -0.522D-04 0.151D-02-0.246D-02-0.156D-01-0.162D-01 0.389D-01
 Coeff:      0.819D-01 0.106D-01-0.125D+00-0.126D+00 0.365D+00 0.788D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.04D-08 MaxDP=6.96D-06 DE=-1.36D-10 OVMax= 6.42D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.84D-08    CP:  1.00D+00  1.10D+00  9.91D-01  1.07D+00  1.09D+00
                    CP:  2.88D+00  3.00D+00  3.00D+00  3.00D+00  2.31D+00
                    CP:  1.21D+00  1.29D+00
 E= -2905.10580426535     Delta-E=       -0.000000000196 Rises=F Damp=F
 DIIS: error= 3.28D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10580426535     IErMin=13 ErrMin= 3.28D-07
 ErrMax= 3.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-11 BMatP= 6.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.522D-04 0.845D-03-0.478D-03-0.481D-02-0.846D-02-0.117D-01
 Coeff-Com:  0.279D-01 0.412D-01-0.992D-02-0.960D-01-0.838D-01 0.165D+00
 Coeff-Com:  0.980D+00
 Coeff:     -0.522D-04 0.845D-03-0.478D-03-0.481D-02-0.846D-02-0.117D-01
 Coeff:      0.279D-01 0.412D-01-0.992D-02-0.960D-01-0.838D-01 0.165D+00
 Coeff:      0.980D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.66D-08 MaxDP=2.45D-06 DE=-1.96D-10 OVMax= 4.56D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.22D-08    CP:  1.00D+00  1.10D+00  9.91D-01  1.07D+00  1.09D+00
                    CP:  2.88D+00  3.00D+00  3.00D+00  3.00D+00  2.32D+00
                    CP:  1.23D+00  1.37D+00  1.34D+00
 E= -2905.10580426541     Delta-E=       -0.000000000059 Rises=F Damp=F
 DIIS: error= 2.93D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10580426541     IErMin=14 ErrMin= 2.93D-07
 ErrMax= 2.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-11 BMatP= 3.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.526D-04-0.179D-02 0.316D-02 0.200D-01 0.197D-01-0.581D-01
 Coeff-Com: -0.106D+00 0.257D-02 0.170D+00 0.142D+00-0.550D+00-0.105D+01
 Coeff-Com:  0.398D+00 0.201D+01
 Coeff:      0.526D-04-0.179D-02 0.316D-02 0.200D-01 0.197D-01-0.581D-01
 Coeff:     -0.106D+00 0.257D-02 0.170D+00 0.142D+00-0.550D+00-0.105D+01
 Coeff:      0.398D+00 0.201D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.81D-08 MaxDP=4.30D-06 DE=-5.91D-11 OVMax= 1.23D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.81D-08    CP:  1.00D+00  1.10D+00  9.91D-01  1.07D+00  1.09D+00
                    CP:  2.89D+00  3.00D+00  3.00D+00  3.00D+00  2.33D+00
                    CP:  1.25D+00  1.57D+00  2.37D+00  2.96D+00
 E= -2905.10580426551     Delta-E=       -0.000000000107 Rises=F Damp=F
 DIIS: error= 1.75D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10580426551     IErMin=15 ErrMin= 1.75D-07
 ErrMax= 1.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 2.43D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.642D-04-0.142D-02 0.160D-02 0.117D-01 0.146D-01-0.952D-02
 Coeff-Com: -0.650D-01-0.349D-01 0.693D-01 0.140D+00-0.141D+00-0.554D+00
 Coeff-Com: -0.687D+00 0.789D+00 0.147D+01
 Coeff:      0.642D-04-0.142D-02 0.160D-02 0.117D-01 0.146D-01-0.952D-02
 Coeff:     -0.650D-01-0.349D-01 0.693D-01 0.140D+00-0.141D+00-0.554D+00
 Coeff:     -0.687D+00 0.789D+00 0.147D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.98D-08 MaxDP=3.73D-06 DE=-1.07D-10 OVMax= 1.33D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.81D-08    CP:  1.00D+00  1.10D+00  9.91D-01  1.07D+00  1.09D+00
                    CP:  2.89D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.24D+00  1.81D+00  3.00D+00  3.00D+00  2.05D+00
 E= -2905.10580426555     Delta-E=       -0.000000000040 Rises=F Damp=F
 DIIS: error= 5.37D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10580426555     IErMin=16 ErrMin= 5.37D-08
 ErrMax= 5.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 1.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-04-0.180D-04-0.342D-03-0.148D-02-0.111D-03 0.151D-01
 Coeff-Com:  0.677D-02-0.169D-01-0.249D-01 0.143D-01 0.117D+00 0.105D+00
 Coeff-Com: -0.405D+00-0.312D+00 0.596D+00 0.907D+00
 Coeff:      0.102D-04-0.180D-04-0.342D-03-0.148D-02-0.111D-03 0.151D-01
 Coeff:      0.677D-02-0.169D-01-0.249D-01 0.143D-01 0.117D+00 0.105D+00
 Coeff:     -0.405D+00-0.312D+00 0.596D+00 0.907D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.51D-08 MaxDP=1.29D-06 DE=-4.00D-11 OVMax= 4.56D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.81D-09    CP:  1.00D+00  1.10D+00  9.91D-01  1.07D+00  1.09D+00
                    CP:  2.89D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.24D+00  1.85D+00  3.00D+00  3.00D+00  2.38D+00
                    CP:  1.41D+00
 E= -2905.10580426552     Delta-E=        0.000000000030 Rises=F Damp=F
 DIIS: error= 1.02D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2905.10580426555     IErMin=17 ErrMin= 1.02D-08
 ErrMax= 1.02D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-13 BMatP= 2.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.765D-05 0.229D-03-0.368D-03-0.235D-02-0.243D-02 0.580D-02
 Coeff-Com:  0.126D-01 0.555D-03-0.182D-01-0.182D-01 0.578D-01 0.120D+00
 Coeff-Com: -0.907D-02-0.219D+00-0.608D-01 0.265D+00 0.869D+00
 Coeff:     -0.765D-05 0.229D-03-0.368D-03-0.235D-02-0.243D-02 0.580D-02
 Coeff:      0.126D-01 0.555D-03-0.182D-01-0.182D-01 0.578D-01 0.120D+00
 Coeff:     -0.907D-02-0.219D+00-0.608D-01 0.265D+00 0.869D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.48D-09 MaxDP=4.51D-07 DE= 3.00D-11 OVMax= 7.80D-07

 Error on total polarization charges =  0.01727
 SCF Done:  E(UBHandHLYP) =  -2905.10580427     A.U. after   17 cycles
            NFock= 17  Conv=0.35D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.900719547434D+03 PE=-1.117569520002D+04 EE= 3.219157171516D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Sun Jul 25 12:34:25 2021, MaxMem=  4294967296 cpu:      7598.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.11116469D+03


 **** Warning!!: The largest beta MO coefficient is  0.10924943D+03

 Leave Link  801 at Sun Jul 25 12:34:25 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sun Jul 25 12:34:29 2021, MaxMem=  4294967296 cpu:        51.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Jul 25 12:34:29 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Jul 25 12:48:52 2021, MaxMem=  4294967296 cpu:     13653.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 2.72D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.45D+01 5.16D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.28D-01 1.65D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.67D-03 7.58D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.63D-05 6.32D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.53D-07 5.00D-05.
    106 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.90D-09 4.02D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.60D-11 3.93D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.47D-13 4.55D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.33D-15 5.53D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.15D-15 1.80D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 3.39D-15 3.35D-09.
      2 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 1.36D-15 2.39D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.99D-15
 Solved reduced A of dimension   875 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.10 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Jul 25 14:15:23 2021, MaxMem=  4294967296 cpu:     82635.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     269
 Leave Link  701 at Sun Jul 25 14:15:43 2021, MaxMem=  4294967296 cpu:       306.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Jul 25 14:15:43 2021, MaxMem=  4294967296 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Jul 25 14:25:28 2021, MaxMem=  4294967296 cpu:      9347.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.18873672D-01-3.21970606D+00 4.33541720D-01
 Polarizability= 2.40736397D+02-4.78041264D+00 2.16994976D+02
                -6.45696237D+00-2.22352089D+00 1.93567249D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000102    0.000005585   -0.000000520
      2        6           0.000001125    0.000000665   -0.000002720
      3        6          -0.000000001    0.000001682   -0.000004539
      4        1          -0.000001231    0.000003485   -0.000006447
      5        1           0.000000044    0.000000144   -0.000004106
      6        1           0.000001039   -0.000000674   -0.000007883
      7        6           0.000001742   -0.000002812   -0.000002700
      8        1           0.000004499   -0.000003183    0.000005771
      9        1           0.000002301   -0.000006121   -0.000003642
     10        1           0.000002407   -0.000004708    0.000000221
     11        6          -0.000006257   -0.000001030    0.000012301
     12        8          -0.000002421   -0.000001119   -0.000003667
     13        7           0.000000518    0.000009107   -0.000007257
     14        1          -0.000004005    0.000010104   -0.000004452
     15        1          -0.000001385    0.000003110   -0.000005482
     16       29          -0.000000165    0.000001718   -0.000004535
     17        1          -0.000003034   -0.000001756    0.000006691
     18        1           0.000000924    0.000007854    0.000000563
     19        1           0.000006568    0.000001068   -0.000001567
     20        6          -0.000000268    0.000001344    0.000000865
     21        6           0.000000825   -0.000002558    0.000006963
     22        1           0.000002858   -0.000006386   -0.000000049
     23        6           0.000001577   -0.000004585    0.000004761
     24        1           0.000001964   -0.000007238    0.000005185
     25        8           0.000002946   -0.000005875    0.000005349
     26        6           0.000001502   -0.000004434    0.000000945
     27        1          -0.000000932    0.000001608    0.000001997
     28        7          -0.000000638   -0.000004176   -0.000000036
     29        6           0.000001423   -0.000001657   -0.000002239
     30        8           0.000001849    0.000006659    0.000006939
     31        1           0.000001116   -0.000008594    0.000011306
     32        1           0.000000885   -0.000004560    0.000004878
     33       17          -0.000000995    0.000006444    0.000001878
     34        1          -0.000002304   -0.000000260   -0.000000496
     35        1           0.000000770    0.000001755   -0.000000616
     36        8          -0.000000875   -0.000004939   -0.000005848
     37        1          -0.000000879    0.000000289   -0.000009951
     38        1          -0.000004410    0.000002228    0.000002683
     39        1          -0.000006432    0.000008830    0.000001925
     40        1          -0.000002754    0.000002986   -0.000002469
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000012301 RMS     0.000004268
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Jul 25 14:25:29 2021, MaxMem=  4294967296 cpu:         6.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000056408 RMS     0.000008049
 Search for a local minimum.
 Step number  22 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .80492D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.73D-06 DEPred=-3.60D-07 R= 7.58D+00
 TightC=F SS=  1.41D+00  RLast= 2.55D-02 DXNew= 6.0000D-01 7.6557D-02
 Trust test= 7.58D+00 RLast= 2.55D-02 DXMaxT set to 3.57D-01
 ITU=  1 -1  1  1  1  0 -1  0  0  1 -1  1  0  0  1  1  0 -1  1  1
 ITU= -1  0
     Eigenvalues ---    0.00129   0.00164   0.00187   0.00218   0.00280
     Eigenvalues ---    0.00297   0.00334   0.00386   0.00441   0.00730
     Eigenvalues ---    0.00999   0.01299   0.01950   0.02022   0.02214
     Eigenvalues ---    0.02668   0.03605   0.03691   0.03777   0.03838
     Eigenvalues ---    0.04012   0.04100   0.04271   0.04383   0.04539
     Eigenvalues ---    0.04581   0.04711   0.04748   0.04783   0.04815
     Eigenvalues ---    0.04866   0.04883   0.04921   0.04931   0.05019
     Eigenvalues ---    0.05127   0.05224   0.05349   0.05659   0.05904
     Eigenvalues ---    0.05972   0.06208   0.06456   0.07058   0.08049
     Eigenvalues ---    0.08772   0.09585   0.10112   0.11238   0.11776
     Eigenvalues ---    0.12658   0.12692   0.12979   0.13144   0.13585
     Eigenvalues ---    0.13868   0.14291   0.14759   0.15031   0.15244
     Eigenvalues ---    0.15608   0.15950   0.16056   0.16086   0.17354
     Eigenvalues ---    0.18690   0.19132   0.19384   0.20002   0.20203
     Eigenvalues ---    0.20573   0.21885   0.25474   0.25889   0.26265
     Eigenvalues ---    0.27329   0.28866   0.30224   0.30657   0.31664
     Eigenvalues ---    0.32024   0.32961   0.34306   0.34518   0.34872
     Eigenvalues ---    0.34875   0.34926   0.35008   0.35016   0.35193
     Eigenvalues ---    0.35301   0.35486   0.35624   0.35695   0.35779
     Eigenvalues ---    0.36163   0.36318   0.36358   0.36539   0.38333
     Eigenvalues ---    0.39378   0.42804   0.46779   0.46881   0.47648
     Eigenvalues ---    0.47839   0.48616   0.51628   0.54987   0.55174
     Eigenvalues ---    0.75518   0.85614   0.88800   1.37774
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19   18
 RFO step:  Lambda=-3.83981878D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  4.08D-05 SmlDif=  1.00D-05
 RMS Error=  0.4038945597D-04 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.62966    0.48587   -0.09815   -0.01681   -0.00057
 Iteration  1 RMS(Cart)=  0.00230225 RMS(Int)=  0.00000105
 Iteration  2 RMS(Cart)=  0.00000206 RMS(Int)=  0.00000006
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000006
 ITry= 1 IFail=0 DXMaxC= 8.57D-03 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91585   0.00000   0.00002   0.00001   0.00003   2.91588
    R2        2.86319  -0.00002  -0.00003   0.00001  -0.00002   2.86318
    R3        2.78618  -0.00001  -0.00002   0.00000  -0.00002   2.78616
    R4        2.05357   0.00000  -0.00001   0.00000  -0.00002   2.05355
    R5        2.88145   0.00000   0.00000   0.00000   0.00000   2.88145
    R6        2.88300   0.00000   0.00000   0.00000   0.00000   2.88300
    R7        2.05581   0.00000   0.00001   0.00000   0.00001   2.05582
    R8        2.05255   0.00000   0.00000   0.00000   0.00000   2.05255
    R9        2.05110   0.00000   0.00000   0.00000   0.00000   2.05110
   R10        2.04688   0.00000   0.00000   0.00000   0.00000   2.04688
   R11        2.05370   0.00000   0.00000   0.00000   0.00000   2.05371
   R12        2.05255   0.00000   0.00001   0.00000   0.00001   2.05256
   R13        2.04991   0.00000   0.00000   0.00000   0.00000   2.04991
   R14        2.28126   0.00000  -0.00001   0.00000  -0.00001   2.28125
   R15        2.47042   0.00000   0.00001   0.00000   0.00001   2.47043
   R16        1.90539  -0.00001   0.00000   0.00000  -0.00001   1.90539
   R17        1.90932   0.00000   0.00001   0.00000   0.00001   1.90933
   R18        3.82391   0.00000   0.00008   0.00002   0.00010   3.82401
   R19        3.82827   0.00000   0.00015   0.00002   0.00017   3.82844
   R20        4.31906   0.00000   0.00008  -0.00001   0.00006   4.31912
   R21        2.05709   0.00000   0.00001   0.00000   0.00000   2.05710
   R22        2.04879   0.00000  -0.00001   0.00000  -0.00001   2.04878
   R23        2.05505   0.00000   0.00000   0.00000  -0.00001   2.05504
   R24        2.88647   0.00001   0.00001  -0.00001   0.00000   2.88647
   R25        2.04943   0.00000   0.00000   0.00000   0.00000   2.04943
   R26        2.88652   0.00000   0.00001   0.00001   0.00002   2.88653
   R27        2.91925   0.00001   0.00002   0.00000   0.00003   2.91928
   R28        2.05528   0.00000   0.00000   0.00000   0.00000   2.05528
   R29        2.04220   0.00000  -0.00001   0.00000  -0.00001   2.04219
   R30        2.05026   0.00000   0.00000   0.00000   0.00000   2.05025
   R31        2.44942   0.00000  -0.00002   0.00000  -0.00002   2.44940
   R32        1.81671   0.00000   0.00000   0.00000   0.00001   1.81672
   R33        2.78482   0.00000   0.00004   0.00000   0.00004   2.78486
   R34        2.86397   0.00000   0.00000   0.00001   0.00001   2.86398
   R35        2.05707   0.00000   0.00000   0.00001   0.00000   2.05708
   R36        1.90868   0.00000  -0.00001   0.00000  -0.00001   1.90867
   R37        1.90419   0.00000   0.00000   0.00000   0.00000   1.90419
   R38        2.29838   0.00000   0.00002   0.00000   0.00002   2.29839
   R39        1.81494   0.00000   0.00000   0.00000   0.00000   1.81494
    A1        2.02357   0.00000  -0.00009  -0.00001  -0.00010   2.02347
    A2        1.96171  -0.00003  -0.00005  -0.00001  -0.00005   1.96165
    A3        1.89469   0.00001   0.00002  -0.00001   0.00001   1.89471
    A4        1.88082   0.00002  -0.00001   0.00001   0.00000   1.88081
    A5        1.82772  -0.00001   0.00011   0.00002   0.00012   1.82785
    A6        1.86456   0.00000   0.00005  -0.00001   0.00004   1.86460
    A7        1.97212   0.00000   0.00004   0.00000   0.00004   1.97216
    A8        1.96951  -0.00001  -0.00005  -0.00001  -0.00006   1.96946
    A9        1.81241   0.00000   0.00000   0.00000   0.00000   1.81241
   A10        1.94873   0.00001  -0.00001   0.00000  -0.00001   1.94872
   A11        1.86611   0.00000   0.00001   0.00000   0.00001   1.86612
   A12        1.88451   0.00000   0.00002   0.00000   0.00001   1.88452
   A13        1.94093   0.00000   0.00002   0.00000   0.00002   1.94095
   A14        1.90824   0.00000  -0.00001   0.00000  -0.00001   1.90823
   A15        1.95282   0.00000   0.00000   0.00000   0.00000   1.95282
   A16        1.88214   0.00000   0.00000   0.00000   0.00000   1.88214
   A17        1.89124   0.00000  -0.00001   0.00000  -0.00001   1.89124
   A18        1.88634   0.00000   0.00000   0.00000   0.00000   1.88634
   A19        1.96716  -0.00001   0.00001  -0.00001  -0.00001   1.96716
   A20        1.94280   0.00000   0.00000   0.00000  -0.00001   1.94280
   A21        1.91544   0.00000   0.00002   0.00001   0.00003   1.91546
   A22        1.88705   0.00000  -0.00002   0.00000  -0.00002   1.88703
   A23        1.86891   0.00000   0.00000   0.00001   0.00001   1.86892
   A24        1.87892   0.00000   0.00000   0.00000   0.00000   1.87892
   A25        2.14708   0.00001   0.00002   0.00000   0.00003   2.14711
   A26        1.99299  -0.00001  -0.00003  -0.00001  -0.00004   1.99295
   A27        2.14233   0.00001   0.00001   0.00000   0.00002   2.14234
   A28        1.90132  -0.00003   0.00002  -0.00001   0.00001   1.90134
   A29        1.92306  -0.00001  -0.00002   0.00001  -0.00001   1.92306
   A30        1.98618   0.00006   0.00015   0.00002   0.00017   1.98635
   A31        1.85557   0.00001   0.00000   0.00000  -0.00001   1.85556
   A32        1.92275  -0.00001   0.00003  -0.00003   0.00000   1.92275
   A33        1.87044  -0.00002  -0.00019   0.00001  -0.00018   1.87026
   A34        1.66321   0.00001   0.00008  -0.00001   0.00007   1.66329
   A35        1.66695   0.00000  -0.00006  -0.00001  -0.00007   1.66688
   A36        1.89137   0.00000  -0.00001   0.00000   0.00000   1.89137
   A37        1.97587   0.00001   0.00003   0.00002   0.00005   1.97592
   A38        1.86979   0.00000   0.00000  -0.00001  -0.00001   1.86978
   A39        1.93957   0.00000  -0.00003   0.00002  -0.00001   1.93956
   A40        1.87907   0.00000   0.00000  -0.00001  -0.00001   1.87906
   A41        1.90453   0.00000   0.00000  -0.00002  -0.00002   1.90451
   A42        1.88980   0.00000   0.00002  -0.00001   0.00001   1.88981
   A43        1.90309   0.00000  -0.00001   0.00000  -0.00001   1.90307
   A44        1.88341  -0.00001  -0.00001   0.00000  -0.00001   1.88340
   A45        1.90304  -0.00001  -0.00005  -0.00001  -0.00006   1.90299
   A46        1.93488   0.00001  -0.00004   0.00007   0.00003   1.93492
   A47        1.94842   0.00000   0.00009  -0.00005   0.00004   1.94846
   A48        1.92490   0.00000   0.00002  -0.00001   0.00002   1.92492
   A49        1.96999   0.00000   0.00002   0.00000   0.00002   1.97001
   A50        1.90861   0.00000  -0.00004   0.00001  -0.00003   1.90858
   A51        1.89222   0.00000   0.00001  -0.00001   0.00000   1.89222
   A52        1.87971   0.00000  -0.00001   0.00000  -0.00001   1.87970
   A53        1.88589   0.00000   0.00000   0.00000  -0.00001   1.88589
   A54        1.92766   0.00000  -0.00002   0.00001  -0.00001   1.92765
   A55        2.00416   0.00001  -0.00007   0.00006   0.00000   2.00416
   A56        2.01793   0.00000   0.00001  -0.00004  -0.00002   2.01790
   A57        1.89291   0.00000  -0.00002   0.00001  -0.00001   1.89290
   A58        1.84231  -0.00002   0.00004  -0.00001   0.00003   1.84234
   A59        1.86600   0.00000   0.00004  -0.00005   0.00000   1.86600
   A60        1.82721   0.00001   0.00000   0.00002   0.00001   1.82722
   A61        1.97437  -0.00002   0.00025  -0.00002   0.00023   1.97460
   A62        1.84920   0.00000  -0.00027   0.00000  -0.00028   1.84893
   A63        1.92836   0.00000   0.00002   0.00000   0.00002   1.92839
   A64        1.92828   0.00000   0.00001   0.00003   0.00005   1.92833
   A65        1.92804   0.00001   0.00000   0.00000  -0.00001   1.92803
   A66        1.85006   0.00000  -0.00004   0.00000  -0.00004   1.85001
   A67        2.03324   0.00001   0.00004   0.00002   0.00006   2.03330
   A68        2.12947   0.00000  -0.00006   0.00000  -0.00005   2.12941
   A69        2.12000  -0.00001   0.00002  -0.00003  -0.00001   2.11999
   A70        1.91923   0.00001  -0.00001   0.00000  -0.00001   1.91923
   A71        3.33016   0.00001   0.00002  -0.00002   0.00000   3.33016
   A72        3.14249  -0.00004  -0.00044  -0.00008  -0.00052   3.14197
    D1       -1.35850   0.00001   0.00018  -0.00003   0.00015  -1.35834
    D2        0.87309   0.00001   0.00016  -0.00003   0.00013   0.87322
    D3        2.90919   0.00001   0.00015  -0.00003   0.00012   2.90931
    D4        2.75051   0.00000   0.00032  -0.00003   0.00029   2.75080
    D5       -1.30109   0.00000   0.00029  -0.00003   0.00026  -1.30082
    D6        0.73501   0.00000   0.00029  -0.00004   0.00025   0.73527
    D7        0.69187   0.00000   0.00027  -0.00001   0.00026   0.69213
    D8        2.92346   0.00001   0.00025  -0.00001   0.00024   2.92370
    D9       -1.32362   0.00000   0.00024  -0.00002   0.00023  -1.32340
   D10       -2.38706   0.00001   0.00098   0.00010   0.00109  -2.38597
   D11        0.79622   0.00001   0.00086   0.00008   0.00094   0.79717
   D12       -0.17178  -0.00001   0.00084   0.00010   0.00094  -0.17084
   D13        3.01150  -0.00001   0.00072   0.00007   0.00079   3.01229
   D14        1.80894   0.00000   0.00094   0.00010   0.00104   1.80998
   D15       -1.29097   0.00000   0.00082   0.00008   0.00089  -1.29008
   D16       -1.37165   0.00000  -0.00040  -0.00012  -0.00052  -1.37216
   D17        0.65762  -0.00001  -0.00040  -0.00012  -0.00052   0.65710
   D18        2.75878   0.00000  -0.00055  -0.00009  -0.00064   2.75814
   D19        2.66066   0.00000  -0.00023  -0.00011  -0.00035   2.66031
   D20       -1.59326  -0.00001  -0.00023  -0.00012  -0.00035  -1.59362
   D21        0.50790   0.00000  -0.00039  -0.00009  -0.00047   0.50743
   D22        0.70473   0.00000  -0.00037  -0.00014  -0.00051   0.70422
   D23        2.73399  -0.00001  -0.00037  -0.00014  -0.00051   2.73348
   D24       -1.44803   0.00000  -0.00053  -0.00011  -0.00063  -1.44866
   D25       -0.90464   0.00000   0.00019  -0.00001   0.00018  -0.90446
   D26       -2.98108   0.00000   0.00019  -0.00001   0.00018  -2.98090
   D27        1.21303   0.00000   0.00020  -0.00001   0.00018   1.21321
   D28        3.13614   0.00000   0.00024  -0.00001   0.00023   3.13637
   D29        1.05970   0.00000   0.00023  -0.00001   0.00022   1.05992
   D30       -1.02938   0.00000   0.00024  -0.00001   0.00023  -1.02915
   D31        1.07852   0.00000   0.00022  -0.00001   0.00021   1.07873
   D32       -0.99793   0.00000   0.00022  -0.00001   0.00021  -0.99772
   D33       -3.08701   0.00000   0.00022  -0.00001   0.00021  -3.08679
   D34        0.92379   0.00000   0.00000  -0.00006  -0.00007   0.92373
   D35       -1.19995   0.00000   0.00002  -0.00005  -0.00003  -1.19998
   D36        3.00500   0.00000   0.00001  -0.00006  -0.00004   3.00495
   D37       -3.11560   0.00000   0.00000  -0.00006  -0.00006  -3.11566
   D38        1.04384   0.00000   0.00002  -0.00005  -0.00003   1.04381
   D39       -1.03440   0.00000   0.00002  -0.00006  -0.00004  -1.03443
   D40       -1.06905   0.00000   0.00001  -0.00006  -0.00004  -1.06910
   D41        3.09039   0.00000   0.00004  -0.00005  -0.00001   3.09038
   D42        1.01215   0.00000   0.00003  -0.00005  -0.00002   1.01213
   D43        3.09406   0.00000   0.00007   0.00001   0.00008   3.09414
   D44       -0.00597   0.00000  -0.00006  -0.00002  -0.00007  -0.00604
   D45        1.37994  -0.00001  -0.00104  -0.00002  -0.00106   1.37888
   D46       -0.76110   0.00000  -0.00120   0.00000  -0.00120  -0.76230
   D47       -2.77274   0.00000  -0.00110   0.00001  -0.00109  -2.77382
   D48       -1.68925  -0.00001  -0.00267   0.00004  -0.00262  -1.69188
   D49        2.50545   0.00000  -0.00264   0.00004  -0.00260   2.50285
   D50        0.45220   0.00000  -0.00243   0.00005  -0.00237   0.44982
   D51        2.38426  -0.00002  -0.00293   0.00006  -0.00287   2.38139
   D52        0.29577  -0.00001  -0.00290   0.00006  -0.00285   0.29293
   D53       -1.75748  -0.00001  -0.00269   0.00007  -0.00262  -1.76010
   D54        0.39041  -0.00001  -0.00266   0.00009  -0.00256   0.38784
   D55       -1.69808   0.00000  -0.00263   0.00009  -0.00254  -1.70062
   D56        2.53186   0.00000  -0.00242   0.00010  -0.00232   2.52954
   D57       -3.11022  -0.00001  -0.00162   0.00009  -0.00153  -3.11175
   D58        1.05792   0.00000  -0.00160   0.00006  -0.00154   1.05639
   D59       -0.93844   0.00000  -0.00142   0.00007  -0.00135  -0.93979
   D60       -0.94086   0.00000  -0.00028  -0.00018  -0.00046  -0.94132
   D61       -3.00932   0.00000  -0.00024  -0.00017  -0.00041  -3.00974
   D62        1.12203   0.00000  -0.00030  -0.00015  -0.00045   1.12158
   D63       -3.07413   0.00000  -0.00027  -0.00021  -0.00048  -3.07461
   D64        1.14059   0.00000  -0.00024  -0.00020  -0.00044   1.14015
   D65       -1.01124   0.00000  -0.00030  -0.00018  -0.00048  -1.01171
   D66        1.13959   0.00000  -0.00026  -0.00019  -0.00045   1.13913
   D67       -0.92888   0.00000  -0.00023  -0.00018  -0.00041  -0.92929
   D68       -3.08071   0.00000  -0.00029  -0.00016  -0.00044  -3.08115
   D69       -3.11255   0.00000  -0.00030   0.00006  -0.00024  -3.11279
   D70        1.05122   0.00000  -0.00034   0.00007  -0.00027   1.05096
   D71       -1.04859   0.00000  -0.00032   0.00006  -0.00026  -1.04885
   D72       -1.05243   0.00000  -0.00031   0.00004  -0.00027  -1.05270
   D73        3.11135  -0.00001  -0.00035   0.00006  -0.00030   3.11105
   D74        1.01153   0.00000  -0.00034   0.00005  -0.00029   1.01124
   D75        1.09132   0.00001  -0.00033   0.00009  -0.00024   1.09108
   D76       -1.02810   0.00001  -0.00038   0.00011  -0.00027  -1.02836
   D77       -3.12791   0.00001  -0.00036   0.00010  -0.00026  -3.12817
   D78        1.37176  -0.00001  -0.00057   0.00021  -0.00036   1.37139
   D79       -0.78092   0.00000  -0.00059   0.00021  -0.00038  -0.78130
   D80       -2.82582   0.00000  -0.00058   0.00020  -0.00038  -2.82620
   D81       -0.69501  -0.00001  -0.00056   0.00018  -0.00038  -0.69539
   D82       -2.84769   0.00000  -0.00058   0.00018  -0.00040  -2.84808
   D83        1.39060   0.00000  -0.00057   0.00017  -0.00040   1.39020
   D84       -2.82047  -0.00001  -0.00054   0.00018  -0.00036  -2.82084
   D85        1.31004   0.00000  -0.00055   0.00017  -0.00038   1.30965
   D86       -0.73487   0.00000  -0.00054   0.00017  -0.00038  -0.73524
   D87       -3.09772  -0.00001  -0.00009  -0.00006  -0.00016  -3.09787
   D88        0.01097   0.00000  -0.00012  -0.00002  -0.00013   0.01083
   D89       -2.69959   0.00001   0.00125  -0.00006   0.00120  -2.69840
   D90       -0.62985   0.00000   0.00108  -0.00005   0.00103  -0.62883
   D91        1.41163   0.00001   0.00104  -0.00004   0.00100   1.41263
   D92       -0.45578   0.00000   0.00126  -0.00007   0.00118  -0.45460
   D93        1.61396   0.00000   0.00108  -0.00007   0.00101   1.61497
   D94       -2.62774   0.00000   0.00104  -0.00006   0.00099  -2.62675
   D95        1.48308   0.00000   0.00129  -0.00008   0.00121   1.48429
   D96       -2.73036  -0.00001   0.00111  -0.00007   0.00104  -2.72932
   D97       -0.68888   0.00000   0.00108  -0.00006   0.00102  -0.68786
   D98       -0.64928   0.00000  -0.00049   0.00033  -0.00016  -0.64943
   D99        2.52504   0.00000  -0.00046   0.00028  -0.00018   2.52486
   D100      -2.88488   0.00000  -0.00045   0.00029  -0.00016  -2.88504
   D101       0.28943   0.00000  -0.00042   0.00024  -0.00018   0.28925
   D102       1.43209   0.00001  -0.00051   0.00034  -0.00017   1.43191
   D103      -1.67679   0.00000  -0.00048   0.00029  -0.00019  -1.67698
         Item               Value     Threshold  Converged?
 Maximum Force            0.000056     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.008566     0.001800     NO 
 RMS     Displacement     0.002302     0.001200     NO 
 Predicted change in Energy=-1.607877D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Jul 25 14:25:29 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.890170   -0.233711    0.454375
      2          6           0       -4.036179   -0.983934   -0.256071
      3          6           0       -5.356279   -0.221427   -0.225652
      4          1           0       -5.612153    0.080993    0.785695
      5          1           0       -6.150861   -0.863886   -0.591671
      6          1           0       -5.325721    0.663828   -0.849056
      7          6           0       -3.670518   -1.420138   -1.671534
      8          1           0       -2.744616   -1.987884   -1.709599
      9          1           0       -3.570281   -0.565626   -2.334502
     10          1           0       -4.451708   -2.057377   -2.072013
     11          6           0       -2.258538    0.902031   -0.324565
     12          8           0       -1.065895    1.082006   -0.374626
     13          7           0       -1.809282   -1.138613    0.886349
     14          1           0       -2.093507   -1.607306    1.732626
     15          1           0       -1.663755   -1.862169    0.196316
     16         29           0       -0.031454   -0.213078    1.164893
     17          1           0        4.396837   -0.664062    0.415164
     18          1           0        4.237003    1.322235    1.881459
     19          1           0        4.222033    2.380138    0.473734
     20          6           0        4.563835    1.419697    0.852333
     21          6           0        4.089224    0.275228   -0.041003
     22          1           0        4.481591    1.351068   -1.873186
     23          6           0        4.752495    0.404616   -1.410874
     24          1           0        4.481898   -0.394839   -2.085793
     25          8           0        2.590784   -1.641188   -1.597193
     26          6           0        2.548467    0.267032   -0.152595
     27          1           0        5.648172    1.436750    0.861792
     28          7           0        1.835596    0.570753    1.100927
     29          6           0        1.935598   -1.020020   -0.667173
     30          8           0        0.867258   -1.425461   -0.250580
     31          1           0        2.107444   -2.420766   -1.885060
     32          1           0        5.830718    0.392831   -1.290842
     33         17           0       -0.559077    0.644419    3.216769
     34          1           0       -4.173805   -1.879395    0.346189
     35          1           0       -3.286737    0.233697    1.351685
     36          8           0       -3.119022    1.701130   -0.899049
     37          1           0       -2.656911    2.419452   -1.338230
     38          1           0        2.251412    1.023240   -0.877073
     39          1           0        2.327885    0.179387    1.891266
     40          1           0        1.805928    1.565769    1.257220
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543018   0.000000
     3  C    2.558180   1.524798   0.000000
     4  H    2.760073   2.168650   1.086164   0.000000
     5  H    3.481873   2.144509   1.085395   1.755032   0.000000
     6  H    2.904552   2.174781   1.083163   1.759020   1.755281
     7  C    2.556568   1.525620   2.523742   3.472940   2.761815
     8  H    2.789461   2.188331   3.484717   4.327760   3.757078
     9  H    2.889732   2.170695   2.784871   3.784572   3.128228
    10  H    3.485225   2.150020   2.756448   3.753099   2.550089
    11  C    1.515129   2.592597   3.296656   3.626777   4.282520
    12  O    2.397150   3.620048   4.486482   4.797586   5.448897
    13  N    1.474370   2.507612   3.828703   3.994921   4.594488
    14  H    2.038471   2.849120   4.049840   4.015956   4.734675
    15  H    2.054887   2.569891   4.062613   4.439942   4.663862
    16  Cu   2.945763   4.318701   5.503403   5.601292   6.399703
    17  H    7.299809   8.465733   9.784163  10.043519  10.597527
    18  H    7.433312   8.850593   9.942529   9.987355  10.899689
    19  H    7.577335   8.946935   9.949942  10.104187  10.920426
    20  C    7.645543   8.998124  10.112567  10.263884  11.050096
    21  C    7.015437   8.225199   9.460353   9.738474  10.317953
    22  H    7.891256   8.978847  10.098059  10.515056  10.936057
    23  C    7.892841   8.972314  10.197254  10.599791  11.007423
    24  H    7.799090   8.732270  10.013986  10.505319  10.747463
    25  O    6.019201   6.793175   8.188569   8.713911   8.833552
    26  C    5.495264   6.703221   7.920160   8.216490   8.783510
    27  H    8.709748  10.044699  11.181683  11.341904  12.108784
    28  N    4.837154   6.223844   7.355979   7.470489   8.288943
    29  C    5.016392   5.986019   7.348753   7.764767   8.088319
    30  O    4.004434   4.923278   6.338985   6.732461   7.048808
    31  H    5.935681   6.516302   7.955997   8.543062   8.502725
    32  H    8.915841  10.016081  11.254370  11.633939  12.067577
    33  Cl   3.719668   5.177103   5.967672   5.635703   6.931612
    34  H    2.089904   1.087892   2.115209   2.470857   2.412383
    35  H    1.086692   2.151550   2.641616   2.398171   3.631050
    36  O    2.372286   2.909324   3.025724   3.417442   3.983194
    37  H    3.210470   3.828379   3.936834   4.325842   4.852355
    38  H    5.457888   6.629343   7.736311   8.092483   8.616315
    39  H    5.428020   6.816574   7.980500   8.017242   8.896208
    40  H    5.092742   6.551431   7.529289   7.579896   8.522447
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785513   0.000000
     8  H    3.799239   1.086775   0.000000
     9  H    2.607619   1.086169   1.759274   0.000000
    10  H    3.108775   1.084765   1.746521   1.752465   0.000000
    11  C    3.120808   3.033229   3.241326   2.813278   4.076967
    12  O    4.306515   3.837545   3.744927   3.581585   4.919407
    13  N    4.315758   3.175881   2.887049   3.715280   4.071663
    14  H    4.719147   3.756368   3.523875   4.450560   4.498772
    15  H    4.569842   2.776932   2.194669   3.423580   3.599458
    16  Cu   5.731860   4.769182   4.332884   4.989323   5.780799
    17  H    9.893922   8.367089   7.567527   8.428839   9.296457
    18  H    9.966690   9.092484   8.520305   9.071496  10.126471
    19  H    9.790562   9.018682   8.507688   8.791124  10.070061
    20  C   10.063270   9.068580   8.461002   8.958866  10.095635
    21  C    9.457545   8.108421   7.389672   8.039601   9.083697
    22  H    9.884560   8.612614   7.961999   8.289703   9.563517
    23  C   10.097191   8.622344   7.875275   8.429890   9.550699
    24  H    9.941815   8.227073   7.409576   8.057829   9.086998
    25  O    8.279123   6.265644   5.347834   6.297554   7.070740
    26  C    7.914881   6.620384   5.960338   6.549283   7.621645
    27  H   11.133317  10.070627   9.422264   9.960205  11.082585
    28  N    7.422639   6.478232   5.951809   6.505155   7.516968
    29  C    7.456218   5.709411   4.891607   5.770716   6.621734
    30  O    6.563253   4.755055   3.935821   4.977328   5.657590
    31  H    8.114184   5.867853   4.874491   5.990000   6.571870
    32  H   11.168471   9.680148   8.909518   9.507189  10.599152
    33  Cl   6.265158   6.151339   5.997891   6.430254   7.100950
    34  H    3.037023   2.129653   2.506115   3.045708   2.440616
    35  H    3.030797   3.467320   3.821096   3.782497   4.281107
    36  O    2.438856   3.262390   3.795523   2.720724   4.156713
    37  H    3.231726   3.985090   4.423824   3.276812   4.878702
    38  H    7.585704   6.455271   5.892390   6.208116   7.473279
    39  H    8.143816   7.157713   6.587378   7.293869   8.165388
    40  H    7.490682   6.890914   6.491372   6.807858   7.960464
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207184   0.000000
    13  N    2.415030   2.659667   0.000000
    14  H    3.249007   3.567757   1.008287   0.000000
    15  H    2.875045   3.058034   1.010374   1.615516   0.000000
    16  Cu   2.902044   2.262174   2.023580   2.553087   2.514368
    17  H    6.877054   5.789125   6.242045   6.689542   6.181758
    18  H    6.872785   5.767873   6.603301   6.977085   6.913688
    19  H    6.694765   5.510630   6.994900   7.574336   7.260622
    20  C    6.942467   5.771770   6.867513   7.365994   7.069928
    21  C    6.384933   5.228522   6.136066   6.701929   6.141788
    22  H    6.930310   5.752624   7.306752   8.061375   7.236920
    23  C    7.112107   5.948641   7.121496   7.797253   6.992112
    24  H    7.086415   5.990590   6.997555   7.699763   6.717896
    25  O    5.621697   4.720356   5.077514   5.747297   4.622403
    26  C    4.851813   3.711751   4.695233   5.349310   4.732657
    27  H    8.013079   6.836174   7.889659   8.364103   8.049224
    28  N    4.347840   3.295040   4.031516   4.536611   4.356936
    29  C    4.626277   3.676011   4.056061   4.726270   3.796074
    30  O    3.897857   3.168573   2.922115   3.568235   2.607002
    31  H    5.704202   4.961946   4.966424   5.603334   4.343513
    32  H    8.162661   6.991258   8.090432   8.714083   7.966416
    33  Cl   3.936443   3.653281   3.189526   3.102809   4.077553
    34  H    3.443035   4.352996   2.536040   2.514733   2.514579
    35  H    2.076939   2.938012   2.069455   2.226703   2.891643
    36  O    1.307296   2.207637   3.601001   4.350074   4.001840
    37  H    1.867829   2.290989   4.281011   5.095328   4.655478
    38  H    4.545284   3.355657   4.926713   5.710396   4.980591
    39  H    5.144648   4.179322   4.456808   4.771388   4.793120
    40  H    4.411630   3.338310   4.530008   5.049754   4.991491
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.513894   0.000000
    18  H    4.592427   2.474054   0.000000
    19  H    5.029376   3.049777   1.760986   0.000000
    20  C    4.886751   2.135663   1.084167   1.087481   0.000000
    21  C    4.321182   1.088568   2.194066   2.170999   1.527454
    22  H    5.660747   3.050324   3.762713   2.575731   2.727623
    23  C    5.468298   2.145456   3.456474   2.781335   2.487586
    24  H    5.565101   2.516844   4.329828   3.784073   3.454250
    25  O    4.067524   2.875097   4.857255   4.808406   4.388863
    26  C    2.936371   2.146103   2.846399   2.767369   2.529868
    27  H    5.922158   2.485704   1.744773   1.753409   1.084512
    28  N    2.025922   2.924892   2.634523   3.059791   2.868064
    29  C    2.806585   2.712168   4.156699   4.253296   3.894707
    30  O    2.069087   3.671631   4.842583   5.124620   4.793331
    31  H    4.330241   3.690306   5.721166   5.751875   5.317549
    32  H    6.384577   2.466474   3.669770   3.106604   2.693074
    33  Cl   2.285582   5.841421   5.024428   5.778925   5.695247
    34  H    4.539378   8.656656   9.129577   9.415412   9.353424
    35  H    3.291104   7.792326   7.620514   7.858729   7.955340
    36  O    4.178172   7.988080   7.873112   7.499111   7.884976
    37  H    4.482061   7.895430   7.687415   7.113693   7.611653
    38  H    3.302966   3.019886   3.411960   2.747580   2.914674
    39  H    2.499626   2.677843   2.225069   3.231176   2.759932
    40  H    2.559062   3.520513   2.521728   2.667322   2.791294
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160619   0.000000
    23  C    1.527486   1.087608   0.000000
    24  H    2.187316   1.758804   1.080679   0.000000
    25  O    2.887853   3.550340   2.982117   2.316986   0.000000
    26  C    1.544815   2.805804   2.541640   2.813091   2.393732
    27  H    2.143476   2.974618   2.651895   3.661034   4.986775
    28  N    2.543654   4.056541   3.852927   4.253289   3.569712
    29  C    2.589953   3.682200   3.243082   2.981103   1.296169
    30  O    3.649292   4.837909   4.448655   4.182799   2.197828
    31  H    3.820520   4.456842   3.899221   3.127731   0.961367
    32  H    2.146795   1.754276   1.084948   1.752623   3.837740
    33  Cl   5.688241   7.198286   7.048785   7.389767   6.190303
    34  H    8.548097   9.501442   9.379915   9.112608   7.042240
    35  H    7.506404   8.485000   8.502363   8.518392   6.837860
    36  O    7.397854   7.670776   7.993978   7.973420   6.652847
    37  H    7.196585   7.237806   7.678811   7.709843   6.640344
    38  H    2.153157   2.464429   2.631170   2.906376   2.780813
    39  H    2.616327   4.492481   4.102875   4.559222   3.943723
    40  H    2.926486   4.123676   4.141166   4.709622   4.364429
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.464880   0.000000
    28  N    1.473686   3.916998   0.000000
    29  C    1.515552   4.707085   2.380491   0.000000
    30  O    2.387592   5.682144   2.597907   1.216258   0.000000
    31  H    3.228031   5.912899   4.235470   1.864100   2.280399
    32  H    3.476292   2.399359   4.659744   4.190115   5.387417
    33  Cl   4.599116   6.686079   3.196353   4.907013   4.282680
    34  H    7.074240  10.379494   6.533434   6.252219   5.096519
    35  H    6.026074   9.028839   5.139531   5.737628   4.751392
    36  O    5.893577   8.946181   5.461309   5.745225   5.107495
    37  H    5.756266   8.647555   5.435973   5.776801   5.327861
    38  H    1.088559   3.838309   2.071263   2.078150   2.881755
    39  H    2.057598   3.696632   1.010025   2.852731   3.049012
    40  H    2.055642   3.864693   1.007653   3.225897   3.478796
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.704486   0.000000
    33  Cl   6.521837   7.823767   0.000000
    34  H    6.687723  10.389098   5.260811   0.000000
    35  H    6.827875   9.494011   3.329769   2.502612   0.000000
    36  O    6.728907   9.053341   4.960838   3.934888   2.692080
    37  H    6.813649   8.726356   5.319744   4.859869   3.522762
    38  H    3.591370   3.657875   4.980150   7.155772   6.021780
    39  H    4.590210   4.737215   3.210571   6.992697   5.640751
    40  H    5.085007   4.905848   3.206551   6.961059   5.264843
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960424   0.000000
    38  H    5.413093   5.123838   0.000000
    39  H    6.306374   6.347892   2.895106   0.000000
    40  H    5.378006   5.232788   2.246775   1.611369   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.31D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.793710    0.146558    0.082951
      2          6           0       -3.985095   -0.757110    0.463596
      3          6           0       -5.255713   -0.425558   -0.311396
      4          1           0       -5.490519    0.632946   -0.246677
      5          1           0       -6.089034   -0.977474    0.111744
      6          1           0       -5.171957   -0.693104   -1.357649
      7          6           0       -3.649732   -2.243363    0.385511
      8          1           0       -2.760596   -2.503272    0.953811
      9          1           0       -3.498398   -2.560478   -0.642253
     10          1           0       -4.469433   -2.825925    0.792237
     11          6           0       -2.094911   -0.191307   -1.218257
     12          8           0       -0.893553   -0.202310   -1.336213
     13          7           0       -1.769711    0.201851    1.142261
     14          1           0       -2.080585    0.832053    1.865340
     15          1           0       -1.670330   -0.703980    1.578666
     16         29           0        0.062239    0.749541    0.479791
     17          1           0        4.452917   -0.216828    0.883925
     18          1           0        4.418472    1.864397   -0.453334
     19          1           0        4.465878    0.926866   -1.943254
     20          6           0        4.748672    0.930100   -0.893191
     21          6           0        4.202794   -0.300865   -0.172180
     22          1           0        4.657042   -1.638160   -1.807288
     23          6           0        4.870095   -1.550062   -0.744396
     24          1           0        4.549501   -2.458922   -0.255458
     25          8           0        2.586237   -2.401692    0.973665
     26          6           0        2.664238   -0.371354   -0.291877
     27          1           0        5.832020    0.919209   -0.844144
     28          7           0        1.973855    0.924691   -0.167827
     29          6           0        1.972331   -1.296062    0.689490
     30          8           0        0.881882   -1.026005    1.155616
     31          1           0        2.055282   -2.936881    1.570227
     32          1           0        5.945782   -1.467804   -0.629319
     33         17           0       -0.407613    2.984220    0.383191
     34          1           0       -4.176386   -0.510401    1.505734
     35          1           0       -3.159012    1.160688   -0.054868
     36          8           0       -2.905712   -0.422659   -2.217307
     37          1           0       -2.401134   -0.587890   -3.017628
     38          1           0        2.412865   -0.771499   -1.272517
     39          1           0        2.442671    1.511723    0.507271
     40          1           0        2.005775    1.425964   -1.041366
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5474308      0.1849944      0.1616430
 Leave Link  202 at Sun Jul 25 14:25:29 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2150.6236153556 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2745
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.42D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     190
 GePol: Fraction of low-weight points (<1% of avg)   =       6.92%
 GePol: Cavity surface area                          =    371.342 Ang**2
 GePol: Cavity volume                                =    401.718 Ang**3
 Leave Link  301 at Sun Jul 25 14:25:29 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.74D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   593   593   593   593   593 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sun Jul 25 14:25:31 2021, MaxMem=  4294967296 cpu:        29.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Jul 25 14:25:31 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000760   -0.000082   -0.000042 Ang=  -0.09 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Leave Link  401 at Sun Jul 25 14:25:35 2021, MaxMem=  4294967296 cpu:        61.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22605075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.66D-15 for   2739.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.37D-15 for   1958    540.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.44D-15 for   2739.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.58D-11 for   2486   2471.
 E= -2905.10578705650    
 DIIS: error= 5.97D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10578705650     IErMin= 1 ErrMin= 5.97D-05
 ErrMax= 5.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-05 BMatP= 4.57D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.472 Goal=   None    Shift=    0.000
 Gap=     0.470 Goal=   None    Shift=    0.000
 RMSDP=4.56D-05 MaxDP=6.28D-03              OVMax= 4.98D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.41D-05    CP:  1.00D+00
 E= -2905.10580293446     Delta-E=       -0.000015877958 Rises=F Damp=F
 DIIS: error= 1.07D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10580293446     IErMin= 2 ErrMin= 1.07D-05
 ErrMax= 1.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 4.57D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.969D-01 0.110D+01
 Coeff:     -0.969D-01 0.110D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.48D-06 MaxDP=8.12D-04 DE=-1.59D-05 OVMax= 1.72D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.10D-06    CP:  1.00D+00  1.09D+00
 E= -2905.10580340354     Delta-E=       -0.000000469076 Rises=F Damp=F
 DIIS: error= 9.70D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10580340354     IErMin= 3 ErrMin= 9.70D-06
 ErrMax= 9.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-07 BMatP= 1.24D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.592D-01 0.498D+00 0.561D+00
 Coeff:     -0.592D-01 0.498D+00 0.561D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.12D-06 MaxDP=3.51D-04 DE=-4.69D-07 OVMax= 1.03D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.06D-06    CP:  1.00D+00  1.09D+00  9.03D-01
 E= -2905.10580351259     Delta-E=       -0.000000109057 Rises=F Damp=F
 DIIS: error= 3.39D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10580351259     IErMin= 4 ErrMin= 3.39D-06
 ErrMax= 3.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-08 BMatP= 6.37D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.414D-02-0.159D-01 0.211D+00 0.809D+00
 Coeff:     -0.414D-02-0.159D-01 0.211D+00 0.809D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.39D-07 MaxDP=1.35D-04 DE=-1.09D-07 OVMax= 3.04D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.74D-07    CP:  1.00D+00  1.09D+00  1.02D+00  8.68D-01
 E= -2905.10580352591     Delta-E=       -0.000000013316 Rises=F Damp=F
 DIIS: error= 2.03D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10580352591     IErMin= 5 ErrMin= 2.03D-06
 ErrMax= 2.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-09 BMatP= 5.91D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.255D-02-0.466D-01 0.555D-01 0.382D+00 0.606D+00
 Coeff:      0.255D-02-0.466D-01 0.555D-01 0.382D+00 0.606D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.52D-07 MaxDP=4.46D-05 DE=-1.33D-08 OVMax= 1.41D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.77D-07    CP:  1.00D+00  1.09D+00  1.03D+00  9.29D-01  9.24D-01
 E= -2905.10580352860     Delta-E=       -0.000000002695 Rises=F Damp=F
 DIIS: error= 1.85D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10580352860     IErMin= 6 ErrMin= 1.85D-06
 ErrMax= 1.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 8.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-02-0.854D-02-0.130D-01-0.137D-01 0.127D+00 0.907D+00
 Coeff:      0.101D-02-0.854D-02-0.130D-01-0.137D-01 0.127D+00 0.907D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.51D-07 MaxDP=3.40D-05 DE=-2.69D-09 OVMax= 1.88D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.63D-08    CP:  1.00D+00  1.09D+00  1.03D+00  9.68D-01  9.55D-01
                    CP:  1.30D+00
 E= -2905.10580352979     Delta-E=       -0.000000001185 Rises=F Damp=F
 DIIS: error= 1.64D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10580352979     IErMin= 7 ErrMin= 1.64D-06
 ErrMax= 1.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-10 BMatP= 1.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.277D-03 0.935D-02-0.205D-01-0.111D+00-0.111D+00 0.411D+00
 Coeff-Com:  0.822D+00
 Coeff:     -0.277D-03 0.935D-02-0.205D-01-0.111D+00-0.111D+00 0.411D+00
 Coeff:      0.822D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=1.49D-05 DE=-1.19D-09 OVMax= 1.88D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.26D-08    CP:  1.00D+00  1.09D+00  1.02D+00  9.86D-01  1.01D+00
                    CP:  1.54D+00  1.40D+00
 E= -2905.10580353066     Delta-E=       -0.000000000875 Rises=F Damp=F
 DIIS: error= 1.43D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10580353066     IErMin= 8 ErrMin= 1.43D-06
 ErrMax= 1.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-10 BMatP= 7.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.697D-03 0.102D-01-0.499D-02-0.550D-01-0.128D+00-0.255D+00
 Coeff-Com:  0.447D+00 0.986D+00
 Coeff:     -0.697D-03 0.102D-01-0.499D-02-0.550D-01-0.128D+00-0.255D+00
 Coeff:      0.447D+00 0.986D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.86D-08 MaxDP=2.50D-05 DE=-8.75D-10 OVMax= 2.45D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.09D-08    CP:  1.00D+00  1.09D+00  1.02D+00  9.98D-01  1.04D+00
                    CP:  1.75D+00  1.91D+00  1.78D+00
 E= -2905.10580353170     Delta-E=       -0.000000001031 Rises=F Damp=F
 DIIS: error= 1.15D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10580353170     IErMin= 9 ErrMin= 1.15D-06
 ErrMax= 1.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-10 BMatP= 4.97D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.165D-03-0.374D-02 0.200D-01 0.905D-01 0.403D-01-0.650D+00
 Coeff-Com: -0.624D+00 0.618D+00 0.151D+01
 Coeff:     -0.165D-03-0.374D-02 0.200D-01 0.905D-01 0.403D-01-0.650D+00
 Coeff:     -0.624D+00 0.618D+00 0.151D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.73D-07 MaxDP=4.22D-05 DE=-1.03D-09 OVMax= 4.61D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.35D-08    CP:  1.00D+00  1.09D+00  1.02D+00  1.02D+00  1.06D+00
                    CP:  2.02D+00  2.84D+00  3.00D+00  2.52D+00
 E= -2905.10580353303     Delta-E=       -0.000000001333 Rises=F Damp=F
 DIIS: error= 6.55D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10580353303     IErMin=10 ErrMin= 6.55D-07
 ErrMax= 6.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 3.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.557D-03-0.106D-01 0.109D-01 0.784D-01 0.123D+00-0.114D-01
 Coeff-Com: -0.616D+00-0.592D+00 0.537D+00 0.148D+01
 Coeff:      0.557D-03-0.106D-01 0.109D-01 0.784D-01 0.123D+00-0.114D-01
 Coeff:     -0.616D+00-0.592D+00 0.537D+00 0.148D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.80D-07 MaxDP=4.19D-05 DE=-1.33D-09 OVMax= 4.85D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.29D-07    CP:  1.00D+00  1.09D+00  1.01D+00  1.05D+00  1.08D+00
                    CP:  2.20D+00  3.00D+00  3.00D+00  3.00D+00  2.30D+00
 E= -2905.10580353370     Delta-E=       -0.000000000668 Rises=F Damp=F
 DIIS: error= 1.36D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10580353370     IErMin=11 ErrMin= 1.36D-07
 ErrMax= 1.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 1.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-03-0.230D-02-0.331D-03 0.633D-02 0.262D-01 0.103D+00
 Coeff-Com: -0.683D-01-0.243D+00-0.119D+00 0.400D+00 0.897D+00
 Coeff:      0.181D-03-0.230D-02-0.331D-03 0.633D-02 0.262D-01 0.103D+00
 Coeff:     -0.683D-01-0.243D+00-0.119D+00 0.400D+00 0.897D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.77D-08 MaxDP=7.79D-06 DE=-6.68D-10 OVMax= 8.97D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.33D-08    CP:  1.00D+00  1.09D+00  1.01D+00  1.05D+00  1.08D+00
                    CP:  2.23D+00  3.00D+00  3.00D+00  3.00D+00  2.62D+00
                    CP:  1.21D+00
 E= -2905.10580353374     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 8.47D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10580353374     IErMin=12 ErrMin= 8.47D-08
 ErrMax= 8.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-12 BMatP= 1.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.355D-04 0.117D-02-0.225D-02-0.129D-01-0.134D-01 0.442D-01
 Coeff-Com:  0.971D-01 0.169D-01-0.160D+00-0.133D+00 0.396D+00 0.766D+00
 Coeff:     -0.355D-04 0.117D-02-0.225D-02-0.129D-01-0.134D-01 0.442D-01
 Coeff:      0.971D-01 0.169D-01-0.160D+00-0.133D+00 0.396D+00 0.766D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.07D-08 MaxDP=2.29D-06 DE=-4.55D-11 OVMax= 1.87D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.78D-09    CP:  1.00D+00  1.09D+00  1.01D+00  1.05D+00  1.08D+00
                    CP:  2.24D+00  3.00D+00  3.00D+00  3.00D+00  2.72D+00
                    CP:  1.24D+00  1.20D+00
 E= -2905.10580353365     Delta-E=        0.000000000093 Rises=F Damp=F
 DIIS: error= 7.10D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2905.10580353374     IErMin=13 ErrMin= 7.10D-08
 ErrMax= 7.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-12 BMatP= 4.90D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.358D-04 0.711D-03-0.753D-03-0.525D-02-0.782D-02 0.157D-02
 Coeff-Com:  0.429D-01 0.355D-01-0.383D-01-0.983D-01 0.236D-01 0.268D+00
 Coeff-Com:  0.779D+00
 Coeff:     -0.358D-04 0.711D-03-0.753D-03-0.525D-02-0.782D-02 0.157D-02
 Coeff:      0.429D-01 0.355D-01-0.383D-01-0.983D-01 0.236D-01 0.268D+00
 Coeff:      0.779D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.14D-09 MaxDP=9.28D-07 DE= 9.28D-11 OVMax= 7.85D-07

 Error on total polarization charges =  0.01727
 SCF Done:  E(UBHandHLYP) =  -2905.10580353     A.U. after   13 cycles
            NFock= 13  Conv=0.41D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.900719446873D+03 PE=-1.117551862759D+04 EE= 3.219069761824D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Sun Jul 25 14:31:45 2021, MaxMem=  4294967296 cpu:      5856.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.11104154D+03


 **** Warning!!: The largest beta MO coefficient is  0.10910858D+03

 Leave Link  801 at Sun Jul 25 14:31:45 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sun Jul 25 14:31:50 2021, MaxMem=  4294967296 cpu:        71.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Jul 25 14:31:50 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Jul 25 14:46:15 2021, MaxMem=  4294967296 cpu:     13668.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 2.72D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.45D+01 5.16D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.28D-01 1.65D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.67D-03 7.58D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.62D-05 6.32D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.53D-07 4.99D-05.
    106 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.89D-09 4.02D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.59D-11 3.93D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.46D-13 4.54D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.93D-15 5.37D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 8.04D-16 1.47D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 2.23D-15 2.21D-09.
      2 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 6.11D-16 1.58D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   875 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.10 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Jul 25 16:12:22 2021, MaxMem=  4294967296 cpu:     82445.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Sun Jul 25 16:12:42 2021, MaxMem=  4294967296 cpu:       302.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Jul 25 16:12:42 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Jul 25 16:22:28 2021, MaxMem=  4294967296 cpu:      9330.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.20756943D-01-3.22037269D+00 4.29658605D-01
 Polarizability= 2.40763783D+02-4.77758166D+00 2.16978847D+02
                -6.46169526D+00-2.22556069D+00 1.93556994D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000844    0.000002561   -0.000002466
      2        6          -0.000000080    0.000000550   -0.000001715
      3        6           0.000000114    0.000000957   -0.000005331
      4        1          -0.000000963    0.000003769   -0.000006320
      5        1           0.000000290    0.000000136   -0.000004311
      6        1           0.000000903   -0.000000743   -0.000007603
      7        6           0.000001594   -0.000003444   -0.000000075
      8        1           0.000001155   -0.000003722    0.000002157
      9        1           0.000002176   -0.000005227   -0.000002316
     10        1           0.000001596   -0.000004257    0.000000764
     11        6           0.000000366   -0.000000767   -0.000004691
     12        8           0.000001018   -0.000000367   -0.000004354
     13        7          -0.000001177    0.000002853    0.000001548
     14        1          -0.000002375    0.000005259    0.000002236
     15        1          -0.000000703    0.000001480    0.000002585
     16       29          -0.000001495    0.000003916    0.000000404
     17        1          -0.000000655    0.000000536    0.000006382
     18        1          -0.000001763    0.000004581    0.000000812
     19        1          -0.000000164    0.000000670   -0.000002204
     20        6          -0.000000753    0.000001736    0.000000883
     21        6          -0.000000028   -0.000000490    0.000003506
     22        1           0.000002076   -0.000005876    0.000001026
     23        6           0.000001414   -0.000004397    0.000003922
     24        1           0.000001977   -0.000006334    0.000005715
     25        8           0.000001311   -0.000004479    0.000007100
     26        6           0.000000105   -0.000000410    0.000001708
     27        1          -0.000000784    0.000001509    0.000001977
     28        7          -0.000001600    0.000003374    0.000000122
     29        6           0.000000332   -0.000002096    0.000004830
     30        8          -0.000000271   -0.000000685    0.000004846
     31        1           0.000001290   -0.000005148    0.000008803
     32        1           0.000001329   -0.000004441    0.000005036
     33       17          -0.000003344    0.000009478   -0.000002455
     34        1          -0.000000919    0.000002307    0.000000600
     35        1          -0.000001516    0.000005302   -0.000004509
     36        8           0.000001096   -0.000001221   -0.000007978
     37        1           0.000001826   -0.000002749   -0.000009482
     38        1           0.000000848   -0.000002257   -0.000000666
     39        1          -0.000002057    0.000004693    0.000001940
     40        1          -0.000001325    0.000003445   -0.000002427
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000009482 RMS     0.000003318
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Jul 25 16:22:29 2021, MaxMem=  4294967296 cpu:        10.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000002372 RMS     0.000000285
 Search for a local minimum.
 Step number  23 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28465D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  7.32D-07 DEPred=-1.61D-07 R=-4.55D+00
 Trust test=-4.55D+00 RLast= 9.74D-03 DXMaxT set to 1.78D-01
 ITU= -1  1 -1  1  1  1  0 -1  0  0  1 -1  1  0  0  1  1  0 -1  1
 ITU=  1 -1  0
     Eigenvalues ---    0.00128   0.00165   0.00187   0.00215   0.00281
     Eigenvalues ---    0.00296   0.00334   0.00387   0.00441   0.00725
     Eigenvalues ---    0.01000   0.01290   0.01949   0.02023   0.02190
     Eigenvalues ---    0.02662   0.03602   0.03690   0.03777   0.03836
     Eigenvalues ---    0.04013   0.04095   0.04270   0.04385   0.04534
     Eigenvalues ---    0.04579   0.04710   0.04748   0.04782   0.04815
     Eigenvalues ---    0.04865   0.04883   0.04921   0.04931   0.05018
     Eigenvalues ---    0.05127   0.05223   0.05346   0.05655   0.05904
     Eigenvalues ---    0.05969   0.06207   0.06450   0.07045   0.08046
     Eigenvalues ---    0.08773   0.09579   0.10111   0.11240   0.11779
     Eigenvalues ---    0.12657   0.12692   0.12978   0.13144   0.13581
     Eigenvalues ---    0.13866   0.14275   0.14760   0.15030   0.15241
     Eigenvalues ---    0.15602   0.15949   0.16054   0.16082   0.17326
     Eigenvalues ---    0.18684   0.19126   0.19383   0.19983   0.20197
     Eigenvalues ---    0.20560   0.21885   0.25474   0.25887   0.26205
     Eigenvalues ---    0.27322   0.28861   0.30228   0.30648   0.31657
     Eigenvalues ---    0.32021   0.32952   0.34304   0.34518   0.34870
     Eigenvalues ---    0.34876   0.34927   0.35007   0.35017   0.35193
     Eigenvalues ---    0.35300   0.35484   0.35625   0.35694   0.35775
     Eigenvalues ---    0.36162   0.36315   0.36357   0.36538   0.38318
     Eigenvalues ---    0.39383   0.42813   0.46774   0.46883   0.47647
     Eigenvalues ---    0.47838   0.48603   0.51634   0.54988   0.55173
     Eigenvalues ---    0.75282   0.85611   0.88789   1.37994
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21   20   19
 RFO step:  Lambda=-3.91175093D-11.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  2.36D-05 SmlDif=  1.00D-05
 RMS Error=  0.9832151677D-06 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.94675    0.03401    0.02017   -0.00048   -0.00046
 Iteration  1 RMS(Cart)=  0.00005701 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 2.05D-04 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91588   0.00000   0.00000   0.00000   0.00000   2.91588
    R2        2.86318   0.00000   0.00000   0.00000   0.00000   2.86318
    R3        2.78616   0.00000   0.00000   0.00000   0.00000   2.78616
    R4        2.05355   0.00000   0.00000   0.00000   0.00000   2.05355
    R5        2.88145   0.00000   0.00000   0.00000   0.00000   2.88145
    R6        2.88300   0.00000   0.00000   0.00000   0.00000   2.88300
    R7        2.05582   0.00000   0.00000   0.00000   0.00000   2.05582
    R8        2.05255   0.00000   0.00000   0.00000   0.00000   2.05255
    R9        2.05110   0.00000   0.00000   0.00000   0.00000   2.05110
   R10        2.04688   0.00000   0.00000   0.00000   0.00000   2.04688
   R11        2.05371   0.00000   0.00000   0.00000   0.00000   2.05371
   R12        2.05256   0.00000   0.00000   0.00000   0.00000   2.05256
   R13        2.04991   0.00000   0.00000   0.00000   0.00000   2.04991
   R14        2.28125   0.00000   0.00000   0.00000   0.00000   2.28125
   R15        2.47043   0.00000   0.00000   0.00000   0.00000   2.47043
   R16        1.90539   0.00000   0.00000   0.00000   0.00000   1.90539
   R17        1.90933   0.00000   0.00000   0.00000   0.00000   1.90933
   R18        3.82401   0.00000   0.00000   0.00000   0.00000   3.82401
   R19        3.82844   0.00000   0.00000  -0.00001  -0.00001   3.82843
   R20        4.31912   0.00000   0.00000   0.00000   0.00000   4.31912
   R21        2.05710   0.00000   0.00000   0.00000   0.00000   2.05710
   R22        2.04878   0.00000   0.00000   0.00000   0.00000   2.04878
   R23        2.05504   0.00000   0.00000   0.00000   0.00000   2.05504
   R24        2.88647   0.00000   0.00000   0.00000   0.00000   2.88647
   R25        2.04943   0.00000   0.00000   0.00000   0.00000   2.04943
   R26        2.88653   0.00000   0.00000   0.00000   0.00000   2.88653
   R27        2.91928   0.00000   0.00000   0.00000   0.00000   2.91928
   R28        2.05528   0.00000   0.00000   0.00000   0.00000   2.05528
   R29        2.04219   0.00000   0.00000   0.00000   0.00000   2.04219
   R30        2.05025   0.00000   0.00000   0.00000   0.00000   2.05025
   R31        2.44940   0.00000   0.00000   0.00000   0.00000   2.44940
   R32        1.81672   0.00000   0.00000   0.00000   0.00000   1.81672
   R33        2.78486   0.00000   0.00000   0.00000   0.00000   2.78486
   R34        2.86398   0.00000   0.00000   0.00000   0.00000   2.86398
   R35        2.05708   0.00000   0.00000   0.00000   0.00000   2.05708
   R36        1.90867   0.00000   0.00000   0.00000   0.00000   1.90867
   R37        1.90419   0.00000   0.00000   0.00000   0.00000   1.90419
   R38        2.29839   0.00000   0.00000   0.00000   0.00000   2.29839
   R39        1.81494   0.00000   0.00000   0.00000   0.00000   1.81494
    A1        2.02347   0.00000   0.00000   0.00000   0.00000   2.02347
    A2        1.96165   0.00000   0.00000   0.00000   0.00000   1.96165
    A3        1.89471   0.00000   0.00000   0.00000   0.00000   1.89471
    A4        1.88081   0.00000   0.00000   0.00000   0.00000   1.88081
    A5        1.82785   0.00000   0.00000   0.00000   0.00000   1.82784
    A6        1.86460   0.00000   0.00000   0.00000   0.00000   1.86461
    A7        1.97216   0.00000   0.00000   0.00000   0.00000   1.97216
    A8        1.96946   0.00000   0.00000   0.00000   0.00000   1.96946
    A9        1.81241   0.00000   0.00000   0.00000   0.00000   1.81241
   A10        1.94872   0.00000   0.00000   0.00000   0.00000   1.94872
   A11        1.86612   0.00000   0.00000   0.00000   0.00000   1.86612
   A12        1.88452   0.00000   0.00000   0.00000   0.00000   1.88453
   A13        1.94095   0.00000   0.00000   0.00000   0.00000   1.94095
   A14        1.90823   0.00000   0.00000   0.00000   0.00000   1.90823
   A15        1.95282   0.00000   0.00000   0.00000   0.00000   1.95282
   A16        1.88214   0.00000   0.00000   0.00000   0.00000   1.88214
   A17        1.89124   0.00000   0.00000   0.00000   0.00000   1.89124
   A18        1.88634   0.00000   0.00000   0.00000   0.00000   1.88634
   A19        1.96716   0.00000   0.00000   0.00000   0.00000   1.96716
   A20        1.94280   0.00000   0.00000   0.00000   0.00000   1.94280
   A21        1.91546   0.00000   0.00000   0.00000   0.00000   1.91546
   A22        1.88703   0.00000   0.00000   0.00000   0.00000   1.88703
   A23        1.86892   0.00000   0.00000   0.00000   0.00000   1.86892
   A24        1.87892   0.00000   0.00000   0.00000   0.00000   1.87892
   A25        2.14711   0.00000   0.00000   0.00000   0.00000   2.14711
   A26        1.99295   0.00000   0.00000   0.00000   0.00000   1.99295
   A27        2.14234   0.00000   0.00000   0.00000   0.00000   2.14234
   A28        1.90134   0.00000   0.00000   0.00000   0.00000   1.90134
   A29        1.92306   0.00000   0.00000   0.00000   0.00000   1.92306
   A30        1.98635   0.00000  -0.00001   0.00000  -0.00001   1.98634
   A31        1.85556   0.00000   0.00000   0.00000   0.00000   1.85556
   A32        1.92275   0.00000   0.00000   0.00001   0.00002   1.92276
   A33        1.87026   0.00000   0.00000  -0.00001  -0.00001   1.87025
   A34        1.66329   0.00000   0.00000   0.00001   0.00001   1.66330
   A35        1.66688   0.00000   0.00000   0.00000   0.00000   1.66688
   A36        1.89137   0.00000   0.00000   0.00000   0.00000   1.89137
   A37        1.97592   0.00000   0.00000   0.00000   0.00000   1.97593
   A38        1.86978   0.00000   0.00000   0.00000   0.00000   1.86978
   A39        1.93956   0.00000   0.00000   0.00000   0.00000   1.93956
   A40        1.87906   0.00000   0.00000   0.00000   0.00000   1.87906
   A41        1.90451   0.00000   0.00000   0.00000   0.00000   1.90451
   A42        1.88981   0.00000   0.00000   0.00000   0.00000   1.88981
   A43        1.90307   0.00000   0.00000   0.00000   0.00000   1.90307
   A44        1.88340   0.00000   0.00000   0.00000   0.00000   1.88340
   A45        1.90299   0.00000   0.00000   0.00000   0.00000   1.90299
   A46        1.93492   0.00000   0.00000   0.00000   0.00000   1.93492
   A47        1.94846   0.00000   0.00000   0.00000   0.00000   1.94846
   A48        1.92492   0.00000   0.00000   0.00000   0.00000   1.92492
   A49        1.97001   0.00000   0.00000   0.00000   0.00000   1.97002
   A50        1.90858   0.00000   0.00000   0.00000   0.00000   1.90858
   A51        1.89222   0.00000   0.00000   0.00000   0.00000   1.89222
   A52        1.87970   0.00000   0.00000   0.00000   0.00000   1.87970
   A53        1.88589   0.00000   0.00000   0.00000   0.00000   1.88589
   A54        1.92765   0.00000   0.00000   0.00000   0.00000   1.92765
   A55        2.00416   0.00000   0.00000   0.00000   0.00000   2.00415
   A56        2.01790   0.00000   0.00000   0.00000   0.00000   2.01790
   A57        1.89290   0.00000   0.00000   0.00000   0.00000   1.89290
   A58        1.84234   0.00000   0.00000   0.00000   0.00000   1.84233
   A59        1.86600   0.00000   0.00000   0.00000   0.00000   1.86600
   A60        1.82722   0.00000   0.00000   0.00000   0.00000   1.82722
   A61        1.97460   0.00000   0.00000   0.00000  -0.00001   1.97459
   A62        1.84893   0.00000   0.00000   0.00000   0.00001   1.84893
   A63        1.92839   0.00000   0.00000   0.00000   0.00000   1.92839
   A64        1.92833   0.00000   0.00000   0.00000   0.00000   1.92832
   A65        1.92803   0.00000   0.00000   0.00000   0.00000   1.92804
   A66        1.85001   0.00000   0.00000   0.00000   0.00000   1.85002
   A67        2.03330   0.00000   0.00000   0.00000   0.00000   2.03330
   A68        2.12941   0.00000   0.00000   0.00000   0.00000   2.12941
   A69        2.11999   0.00000   0.00000   0.00000   0.00000   2.11999
   A70        1.91923   0.00000   0.00000   0.00000   0.00000   1.91923
   A71        3.33016   0.00000   0.00000   0.00001   0.00001   3.33018
   A72        3.14197   0.00000   0.00002   0.00001   0.00003   3.14200
    D1       -1.35834   0.00000   0.00000   0.00000   0.00000  -1.35834
    D2        0.87322   0.00000   0.00000   0.00000   0.00000   0.87322
    D3        2.90931   0.00000   0.00000   0.00000   0.00000   2.90931
    D4        2.75080   0.00000  -0.00001   0.00001   0.00000   2.75080
    D5       -1.30082   0.00000  -0.00001   0.00001   0.00000  -1.30082
    D6        0.73527   0.00000  -0.00001   0.00001   0.00000   0.73527
    D7        0.69213   0.00000  -0.00001   0.00000   0.00000   0.69213
    D8        2.92370   0.00000  -0.00001   0.00000   0.00000   2.92370
    D9       -1.32340   0.00000   0.00000   0.00000   0.00000  -1.32340
   D10       -2.38597   0.00000  -0.00001   0.00002   0.00001  -2.38595
   D11        0.79717   0.00000   0.00000   0.00002   0.00002   0.79718
   D12       -0.17084   0.00000   0.00000   0.00001   0.00001  -0.17083
   D13        3.01229   0.00000   0.00000   0.00001   0.00001   3.01230
   D14        1.80998   0.00000   0.00000   0.00002   0.00001   1.80999
   D15       -1.29008   0.00000   0.00000   0.00002   0.00001  -1.29006
   D16       -1.37216   0.00000   0.00002   0.00001   0.00003  -1.37214
   D17        0.65710   0.00000   0.00002   0.00001   0.00003   0.65712
   D18        2.75814   0.00000   0.00002  -0.00001   0.00001   2.75815
   D19        2.66031   0.00000   0.00001   0.00002   0.00003   2.66034
   D20       -1.59362   0.00000   0.00002   0.00002   0.00003  -1.59358
   D21        0.50743   0.00000   0.00002   0.00000   0.00001   0.50744
   D22        0.70422   0.00000   0.00002   0.00002   0.00003   0.70425
   D23        2.73348   0.00000   0.00002   0.00002   0.00003   2.73351
   D24       -1.44866   0.00000   0.00002   0.00000   0.00002  -1.44865
   D25       -0.90446   0.00000   0.00000   0.00000   0.00000  -0.90446
   D26       -2.98090   0.00000   0.00000   0.00000   0.00000  -2.98090
   D27        1.21321   0.00000   0.00000   0.00000   0.00000   1.21321
   D28        3.13637   0.00000   0.00000   0.00000   0.00000   3.13637
   D29        1.05992   0.00000   0.00000   0.00000   0.00000   1.05992
   D30       -1.02915   0.00000   0.00000   0.00000   0.00000  -1.02915
   D31        1.07873   0.00000   0.00000   0.00000   0.00000   1.07873
   D32       -0.99772   0.00000   0.00000   0.00000   0.00000  -0.99772
   D33       -3.08679   0.00000   0.00000   0.00000   0.00000  -3.08679
   D34        0.92373   0.00000   0.00000   0.00001   0.00001   0.92373
   D35       -1.19998   0.00000   0.00000   0.00000   0.00000  -1.19998
   D36        3.00495   0.00000   0.00000   0.00001   0.00001   3.00496
   D37       -3.11566   0.00000   0.00000   0.00001   0.00000  -3.11566
   D38        1.04381   0.00000   0.00000   0.00000   0.00000   1.04382
   D39       -1.03443   0.00000   0.00000   0.00001   0.00000  -1.03443
   D40       -1.06910   0.00000   0.00000   0.00001   0.00000  -1.06909
   D41        3.09038   0.00000   0.00000   0.00000   0.00000   3.09038
   D42        1.01213   0.00000   0.00000   0.00001   0.00001   1.01214
   D43        3.09414   0.00000   0.00000   0.00000   0.00000   3.09414
   D44       -0.00604   0.00000   0.00000   0.00000   0.00000  -0.00604
   D45        1.37888   0.00000  -0.00002   0.00001  -0.00001   1.37887
   D46       -0.76230   0.00000  -0.00002   0.00000  -0.00002  -0.76232
   D47       -2.77382   0.00000  -0.00002   0.00000  -0.00002  -2.77385
   D48       -1.69188   0.00000   0.00001   0.00002   0.00003  -1.69185
   D49        2.50285   0.00000   0.00001   0.00002   0.00003   2.50288
   D50        0.44982   0.00000   0.00000   0.00001   0.00002   0.44984
   D51        2.38139   0.00000   0.00001   0.00000   0.00002   2.38140
   D52        0.29293   0.00000   0.00001   0.00000   0.00002   0.29294
   D53       -1.76010   0.00000   0.00001   0.00000   0.00000  -1.76009
   D54        0.38784   0.00000   0.00001   0.00000   0.00001   0.38785
   D55       -1.70062   0.00000   0.00001   0.00000   0.00001  -1.70061
   D56        2.52954   0.00000   0.00000  -0.00001  -0.00001   2.52954
   D57       -3.11175   0.00000   0.00003   0.00000   0.00003  -3.11172
   D58        1.05639   0.00000   0.00003   0.00000   0.00003   1.05642
   D59       -0.93979   0.00000   0.00002   0.00000   0.00003  -0.93976
   D60       -0.94132   0.00000   0.00001  -0.00001   0.00001  -0.94131
   D61       -3.00974   0.00000   0.00001  -0.00001   0.00001  -3.00973
   D62        1.12158   0.00000   0.00001  -0.00001   0.00000   1.12159
   D63       -3.07461   0.00000   0.00001  -0.00001   0.00001  -3.07461
   D64        1.14015   0.00000   0.00001  -0.00001   0.00001   1.14016
   D65       -1.01171   0.00000   0.00001  -0.00001   0.00000  -1.01171
   D66        1.13913   0.00000   0.00001  -0.00001   0.00001   1.13914
   D67       -0.92929   0.00000   0.00001  -0.00001   0.00001  -0.92928
   D68       -3.08115   0.00000   0.00001  -0.00001   0.00000  -3.08115
   D69       -3.11279   0.00000   0.00000  -0.00001  -0.00001  -3.11280
   D70        1.05096   0.00000   0.00000  -0.00001  -0.00001   1.05094
   D71       -1.04885   0.00000   0.00000  -0.00001  -0.00001  -1.04886
   D72       -1.05270   0.00000   0.00000  -0.00001  -0.00001  -1.05271
   D73        3.11105   0.00000   0.00000  -0.00001  -0.00001   3.11103
   D74        1.01124   0.00000   0.00000  -0.00001  -0.00001   1.01123
   D75        1.09108   0.00000  -0.00001  -0.00001  -0.00001   1.09106
   D76       -1.02836   0.00000  -0.00001  -0.00001  -0.00001  -1.02838
   D77       -3.12817   0.00000  -0.00001  -0.00001  -0.00001  -3.12818
   D78        1.37139   0.00000  -0.00001  -0.00001  -0.00002   1.37137
   D79       -0.78130   0.00000   0.00000  -0.00001  -0.00001  -0.78131
   D80       -2.82620   0.00000  -0.00001  -0.00001  -0.00002  -2.82622
   D81       -0.69539   0.00000  -0.00001  -0.00001  -0.00002  -0.69541
   D82       -2.84808   0.00000   0.00000  -0.00001  -0.00001  -2.84810
   D83        1.39020   0.00000   0.00000  -0.00001  -0.00002   1.39018
   D84       -2.82084   0.00000  -0.00001  -0.00001  -0.00002  -2.82086
   D85        1.30965   0.00000   0.00000  -0.00001  -0.00001   1.30964
   D86       -0.73524   0.00000   0.00000  -0.00001  -0.00002  -0.73526
   D87       -3.09787   0.00000   0.00000   0.00000   0.00000  -3.09787
   D88        0.01083   0.00000   0.00000   0.00000   0.00000   0.01083
   D89       -2.69840   0.00000  -0.00001  -0.00002  -0.00003  -2.69843
   D90       -0.62883   0.00000  -0.00001  -0.00002  -0.00003  -0.62886
   D91        1.41263   0.00000  -0.00001  -0.00002  -0.00003   1.41261
   D92       -0.45460   0.00000  -0.00001  -0.00002  -0.00003  -0.45463
   D93        1.61497   0.00000  -0.00001  -0.00002  -0.00003   1.61494
   D94       -2.62675   0.00000  -0.00001  -0.00002  -0.00003  -2.62678
   D95        1.48429   0.00000  -0.00001  -0.00002  -0.00003   1.48426
   D96       -2.72932   0.00000  -0.00001  -0.00002  -0.00003  -2.72935
   D97       -0.68786   0.00000  -0.00001  -0.00002  -0.00003  -0.68789
   D98       -0.64943   0.00000  -0.00002   0.00002   0.00000  -0.64943
   D99        2.52486   0.00000  -0.00002   0.00002   0.00000   2.52486
   D100      -2.88504   0.00000  -0.00001   0.00002   0.00001  -2.88504
   D101       0.28925   0.00000  -0.00001   0.00002   0.00001   0.28926
   D102       1.43191   0.00000  -0.00002   0.00003   0.00001   1.43192
   D103      -1.67698   0.00000  -0.00001   0.00002   0.00001  -1.67697
         Item               Value     Threshold  Converged?
 Maximum Force            0.000002     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000205     0.001800     YES
 RMS     Displacement     0.000057     0.001200     YES
 Predicted change in Energy=-1.025144D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.543          -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.5151         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.4744         -DE/DX =    0.0                 !
 ! R4    R(1,35)                 1.0867         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5248         -DE/DX =    0.0                 !
 ! R6    R(2,7)                  1.5256         -DE/DX =    0.0                 !
 ! R7    R(2,34)                 1.0879         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.0862         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.0854         -DE/DX =    0.0                 !
 ! R10   R(3,6)                  1.0832         -DE/DX =    0.0                 !
 ! R11   R(7,8)                  1.0868         -DE/DX =    0.0                 !
 ! R12   R(7,9)                  1.0862         -DE/DX =    0.0                 !
 ! R13   R(7,10)                 1.0848         -DE/DX =    0.0                 !
 ! R14   R(11,12)                1.2072         -DE/DX =    0.0                 !
 ! R15   R(11,36)                1.3073         -DE/DX =    0.0                 !
 ! R16   R(13,14)                1.0083         -DE/DX =    0.0                 !
 ! R17   R(13,15)                1.0104         -DE/DX =    0.0                 !
 ! R18   R(13,16)                2.0236         -DE/DX =    0.0                 !
 ! R19   R(16,28)                2.0259         -DE/DX =    0.0                 !
 ! R20   R(16,33)                2.2856         -DE/DX =    0.0                 !
 ! R21   R(17,21)                1.0886         -DE/DX =    0.0                 !
 ! R22   R(18,20)                1.0842         -DE/DX =    0.0                 !
 ! R23   R(19,20)                1.0875         -DE/DX =    0.0                 !
 ! R24   R(20,21)                1.5275         -DE/DX =    0.0                 !
 ! R25   R(20,27)                1.0845         -DE/DX =    0.0                 !
 ! R26   R(21,23)                1.5275         -DE/DX =    0.0                 !
 ! R27   R(21,26)                1.5448         -DE/DX =    0.0                 !
 ! R28   R(22,23)                1.0876         -DE/DX =    0.0                 !
 ! R29   R(23,24)                1.0807         -DE/DX =    0.0                 !
 ! R30   R(23,32)                1.0849         -DE/DX =    0.0                 !
 ! R31   R(25,29)                1.2962         -DE/DX =    0.0                 !
 ! R32   R(25,31)                0.9614         -DE/DX =    0.0                 !
 ! R33   R(26,28)                1.4737         -DE/DX =    0.0                 !
 ! R34   R(26,29)                1.5156         -DE/DX =    0.0                 !
 ! R35   R(26,38)                1.0886         -DE/DX =    0.0                 !
 ! R36   R(28,39)                1.01           -DE/DX =    0.0                 !
 ! R37   R(28,40)                1.0077         -DE/DX =    0.0                 !
 ! R38   R(29,30)                1.2163         -DE/DX =    0.0                 !
 ! R39   R(36,37)                0.9604         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             115.9363         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             112.3944         -DE/DX =    0.0                 !
 ! A3    A(2,1,35)             108.5587         -DE/DX =    0.0                 !
 ! A4    A(11,1,13)            107.7627         -DE/DX =    0.0                 !
 ! A5    A(11,1,35)            104.7278         -DE/DX =    0.0                 !
 ! A6    A(13,1,35)            106.8338         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              112.9967         -DE/DX =    0.0                 !
 ! A8    A(1,2,7)              112.8416         -DE/DX =    0.0                 !
 ! A9    A(1,2,34)             103.8433         -DE/DX =    0.0                 !
 ! A10   A(3,2,7)              111.6535         -DE/DX =    0.0                 !
 ! A11   A(3,2,34)             106.9207         -DE/DX =    0.0                 !
 ! A12   A(7,2,34)             107.9753         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              111.2084         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              109.3334         -DE/DX =    0.0                 !
 ! A15   A(2,3,6)              111.8881         -DE/DX =    0.0                 !
 ! A16   A(4,3,5)              107.8389         -DE/DX =    0.0                 !
 ! A17   A(4,3,6)              108.3599         -DE/DX =    0.0                 !
 ! A18   A(5,3,6)              108.0792         -DE/DX =    0.0                 !
 ! A19   A(2,7,8)              112.7099         -DE/DX =    0.0                 !
 ! A20   A(2,7,9)              111.3142         -DE/DX =    0.0                 !
 ! A21   A(2,7,10)             109.7481         -DE/DX =    0.0                 !
 ! A22   A(8,7,9)              108.119          -DE/DX =    0.0                 !
 ! A23   A(8,7,10)             107.0811         -DE/DX =    0.0                 !
 ! A24   A(9,7,10)             107.6543         -DE/DX =    0.0                 !
 ! A25   A(1,11,12)            123.0203         -DE/DX =    0.0                 !
 ! A26   A(1,11,36)            114.1875         -DE/DX =    0.0                 !
 ! A27   A(12,11,36)           122.7472         -DE/DX =    0.0                 !
 ! A28   A(1,13,14)            108.9385         -DE/DX =    0.0                 !
 ! A29   A(1,13,15)            110.1832         -DE/DX =    0.0                 !
 ! A30   A(1,13,16)            113.8096         -DE/DX =    0.0                 !
 ! A31   A(14,13,15)           106.3157         -DE/DX =    0.0                 !
 ! A32   A(14,13,16)           110.1653         -DE/DX =    0.0                 !
 ! A33   A(15,13,16)           107.1578         -DE/DX =    0.0                 !
 ! A34   A(13,16,33)            95.2993         -DE/DX =    0.0                 !
 ! A35   A(28,16,33)            95.5051         -DE/DX =    0.0                 !
 ! A36   A(18,20,19)           108.3676         -DE/DX =    0.0                 !
 ! A37   A(18,20,21)           113.2121         -DE/DX =    0.0                 !
 ! A38   A(18,20,27)           107.1303         -DE/DX =    0.0                 !
 ! A39   A(19,20,21)           111.1286         -DE/DX =    0.0                 !
 ! A40   A(19,20,27)           107.6622         -DE/DX =    0.0                 !
 ! A41   A(21,20,27)           109.1203         -DE/DX =    0.0                 !
 ! A42   A(17,21,20)           108.278          -DE/DX =    0.0                 !
 ! A43   A(17,21,23)           109.0381         -DE/DX =    0.0                 !
 ! A44   A(17,21,26)           107.9108         -DE/DX =    0.0                 !
 ! A45   A(20,21,23)           109.0331         -DE/DX =    0.0                 !
 ! A46   A(20,21,26)           110.8626         -DE/DX =    0.0                 !
 ! A47   A(23,21,26)           111.6386         -DE/DX =    0.0                 !
 ! A48   A(21,23,22)           110.2896         -DE/DX =    0.0                 !
 ! A49   A(21,23,24)           112.8735         -DE/DX =    0.0                 !
 ! A50   A(21,23,32)           109.3535         -DE/DX =    0.0                 !
 ! A51   A(22,23,24)           108.4163         -DE/DX =    0.0                 !
 ! A52   A(22,23,32)           107.6991         -DE/DX =    0.0                 !
 ! A53   A(24,23,32)           108.0533         -DE/DX =    0.0                 !
 ! A54   A(29,25,31)           110.4461         -DE/DX =    0.0                 !
 ! A55   A(21,26,28)           114.8298         -DE/DX =    0.0                 !
 ! A56   A(21,26,29)           115.6172         -DE/DX =    0.0                 !
 ! A57   A(21,26,38)           108.4551         -DE/DX =    0.0                 !
 ! A58   A(28,26,29)           105.5581         -DE/DX =    0.0                 !
 ! A59   A(28,26,38)           106.9137         -DE/DX =    0.0                 !
 ! A60   A(29,26,38)           104.6922         -DE/DX =    0.0                 !
 ! A61   A(16,28,26)           113.1361         -DE/DX =    0.0                 !
 ! A62   A(16,28,39)           105.9356         -DE/DX =    0.0                 !
 ! A63   A(16,28,40)           110.4884         -DE/DX =    0.0                 !
 ! A64   A(26,28,39)           110.4849         -DE/DX =    0.0                 !
 ! A65   A(26,28,40)           110.4682         -DE/DX =    0.0                 !
 ! A66   A(39,28,40)           105.998          -DE/DX =    0.0                 !
 ! A67   A(25,29,26)           116.4995         -DE/DX =    0.0                 !
 ! A68   A(25,29,30)           122.0064         -DE/DX =    0.0                 !
 ! A69   A(26,29,30)           121.4666         -DE/DX =    0.0                 !
 ! A70   A(11,36,37)           109.9635         -DE/DX =    0.0                 !
 ! A71   L(13,16,28,33,-1)     190.8043         -DE/DX =    0.0                 !
 ! A72   L(13,16,28,33,-2)     180.0218         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -77.8273         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)            50.032          -DE/DX =    0.0                 !
 ! D3    D(11,1,2,34)          166.6912         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           157.609          -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -74.5316         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,34)           42.1276         -DE/DX =    0.0                 !
 ! D7    D(35,1,2,3)            39.6564         -DE/DX =    0.0                 !
 ! D8    D(35,1,2,7)           167.5157         -DE/DX =    0.0                 !
 ! D9    D(35,1,2,34)          -75.8251         -DE/DX =    0.0                 !
 ! D10   D(2,1,11,12)         -136.7059         -DE/DX =    0.0                 !
 ! D11   D(2,1,11,36)           45.6742         -DE/DX =    0.0                 !
 ! D12   D(13,1,11,12)          -9.7887         -DE/DX =    0.0                 !
 ! D13   D(13,1,11,36)         172.5914         -DE/DX =    0.0                 !
 ! D14   D(35,1,11,12)         103.704          -DE/DX =    0.0                 !
 ! D15   D(35,1,11,36)         -73.916          -DE/DX =    0.0                 !
 ! D16   D(2,1,13,14)          -78.6192         -DE/DX =    0.0                 !
 ! D17   D(2,1,13,15)           37.6488         -DE/DX =    0.0                 !
 ! D18   D(2,1,13,16)          158.0297         -DE/DX =    0.0                 !
 ! D19   D(11,1,13,14)         152.4244         -DE/DX =    0.0                 !
 ! D20   D(11,1,13,15)         -91.3076         -DE/DX =    0.0                 !
 ! D21   D(11,1,13,16)          29.0733         -DE/DX =    0.0                 !
 ! D22   D(35,1,13,14)          40.3488         -DE/DX =    0.0                 !
 ! D23   D(35,1,13,15)         156.6168         -DE/DX =    0.0                 !
 ! D24   D(35,1,13,16)         -83.0023         -DE/DX =    0.0                 !
 ! D25   D(1,2,3,4)            -51.8215         -DE/DX =    0.0                 !
 ! D26   D(1,2,3,5)           -170.7932         -DE/DX =    0.0                 !
 ! D27   D(1,2,3,6)             69.5118         -DE/DX =    0.0                 !
 ! D28   D(7,2,3,4)            179.7009         -DE/DX =    0.0                 !
 ! D29   D(7,2,3,5)             60.7291         -DE/DX =    0.0                 !
 ! D30   D(7,2,3,6)            -58.9658         -DE/DX =    0.0                 !
 ! D31   D(34,2,3,4)            61.8066         -DE/DX =    0.0                 !
 ! D32   D(34,2,3,5)           -57.1651         -DE/DX =    0.0                 !
 ! D33   D(34,2,3,6)          -176.8601         -DE/DX =    0.0                 !
 ! D34   D(1,2,7,8)             52.9257         -DE/DX =    0.0                 !
 ! D35   D(1,2,7,9)            -68.754          -DE/DX =    0.0                 !
 ! D36   D(1,2,7,10)           172.1712         -DE/DX =    0.0                 !
 ! D37   D(3,2,7,8)           -178.5142         -DE/DX =    0.0                 !
 ! D38   D(3,2,7,9)             59.8061         -DE/DX =    0.0                 !
 ! D39   D(3,2,7,10)           -59.2687         -DE/DX =    0.0                 !
 ! D40   D(34,2,7,8)           -61.2546         -DE/DX =    0.0                 !
 ! D41   D(34,2,7,9)           177.0657         -DE/DX =    0.0                 !
 ! D42   D(34,2,7,10)           57.9908         -DE/DX =    0.0                 !
 ! D43   D(1,11,36,37)         177.2811         -DE/DX =    0.0                 !
 ! D44   D(12,11,36,37)         -0.3462         -DE/DX =    0.0                 !
 ! D45   D(1,13,16,33)          79.004          -DE/DX =    0.0                 !
 ! D46   D(14,13,16,33)        -43.6766         -DE/DX =    0.0                 !
 ! D47   D(15,13,16,33)       -158.9284         -DE/DX =    0.0                 !
 ! D48   D(1,13,28,26)         -96.9373         -DE/DX =    0.0                 !
 ! D49   D(1,13,28,39)         143.4028         -DE/DX =    0.0                 !
 ! D50   D(1,13,28,40)          25.7731         -DE/DX =    0.0                 !
 ! D51   D(14,13,28,26)        136.4434         -DE/DX =    0.0                 !
 ! D52   D(14,13,28,39)         16.7835         -DE/DX =    0.0                 !
 ! D53   D(14,13,28,40)       -100.8462         -DE/DX =    0.0                 !
 ! D54   D(15,13,28,26)         22.2217         -DE/DX =    0.0                 !
 ! D55   D(15,13,28,39)        -97.4382         -DE/DX =    0.0                 !
 ! D56   D(15,13,28,40)        144.9321         -DE/DX =    0.0                 !
 ! D57   D(33,16,28,26)       -178.2901         -DE/DX =    0.0                 !
 ! D58   D(33,16,28,39)         60.5265         -DE/DX =    0.0                 !
 ! D59   D(33,16,28,40)        -53.8458         -DE/DX =    0.0                 !
 ! D60   D(18,20,21,17)        -53.9334         -DE/DX =    0.0                 !
 ! D61   D(18,20,21,23)       -172.4451         -DE/DX =    0.0                 !
 ! D62   D(18,20,21,26)         64.262          -DE/DX =    0.0                 !
 ! D63   D(19,20,21,17)       -176.1623         -DE/DX =    0.0                 !
 ! D64   D(19,20,21,23)         65.326          -DE/DX =    0.0                 !
 ! D65   D(19,20,21,26)        -57.9669         -DE/DX =    0.0                 !
 ! D66   D(27,20,21,17)         65.2676         -DE/DX =    0.0                 !
 ! D67   D(27,20,21,23)        -53.2442         -DE/DX =    0.0                 !
 ! D68   D(27,20,21,26)       -176.537          -DE/DX =    0.0                 !
 ! D69   D(17,21,23,22)       -178.3496         -DE/DX =    0.0                 !
 ! D70   D(17,21,23,24)         60.2153         -DE/DX =    0.0                 !
 ! D71   D(17,21,23,32)        -60.0945         -DE/DX =    0.0                 !
 ! D72   D(20,21,23,22)        -60.3152         -DE/DX =    0.0                 !
 ! D73   D(20,21,23,24)        178.2498         -DE/DX =    0.0                 !
 ! D74   D(20,21,23,32)         57.94           -DE/DX =    0.0                 !
 ! D75   D(26,21,23,22)         62.5141         -DE/DX =    0.0                 !
 ! D76   D(26,21,23,24)        -58.9209         -DE/DX =    0.0                 !
 ! D77   D(26,21,23,32)       -179.2307         -DE/DX =    0.0                 !
 ! D78   D(17,21,26,28)         78.5751         -DE/DX =    0.0                 !
 ! D79   D(17,21,26,29)        -44.7651         -DE/DX =    0.0                 !
 ! D80   D(17,21,26,38)       -161.9292         -DE/DX =    0.0                 !
 ! D81   D(20,21,26,28)        -39.843          -DE/DX =    0.0                 !
 ! D82   D(20,21,26,29)       -163.1832         -DE/DX =    0.0                 !
 ! D83   D(20,21,26,38)         79.6526         -DE/DX =    0.0                 !
 ! D84   D(23,21,26,28)       -161.6221         -DE/DX =    0.0                 !
 ! D85   D(23,21,26,29)         75.0377         -DE/DX =    0.0                 !
 ! D86   D(23,21,26,38)        -42.1264         -DE/DX =    0.0                 !
 ! D87   D(31,25,29,26)       -177.4949         -DE/DX =    0.0                 !
 ! D88   D(31,25,29,30)          0.6206         -DE/DX =    0.0                 !
 ! D89   D(21,26,28,16)       -154.6067         -DE/DX =    0.0                 !
 ! D90   D(21,26,28,39)        -36.029          -DE/DX =    0.0                 !
 ! D91   D(21,26,28,40)         80.9379         -DE/DX =    0.0                 !
 ! D92   D(29,26,28,16)        -26.0465         -DE/DX =    0.0                 !
 ! D93   D(29,26,28,39)         92.5312         -DE/DX =    0.0                 !
 ! D94   D(29,26,28,40)       -150.5019         -DE/DX =    0.0                 !
 ! D95   D(38,26,28,16)         85.0437         -DE/DX =    0.0                 !
 ! D96   D(38,26,28,39)       -156.3786         -DE/DX =    0.0                 !
 ! D97   D(38,26,28,40)        -39.4117         -DE/DX =    0.0                 !
 ! D98   D(21,26,29,25)        -37.2099         -DE/DX =    0.0                 !
 ! D99   D(21,26,29,30)        144.6637         -DE/DX =    0.0                 !
 ! D100  D(28,26,29,25)       -165.3008         -DE/DX =    0.0                 !
 ! D101  D(28,26,29,30)         16.5727         -DE/DX =    0.0                 !
 ! D102  D(38,26,29,25)         82.0426         -DE/DX =    0.0                 !
 ! D103  D(38,26,29,30)        -96.0838         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   37       0.569 Angstoms.
 Leave Link  103 at Sun Jul 25 16:22:32 2021, MaxMem=  4294967296 cpu:        48.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.890170   -0.233711    0.454375
      2          6           0       -4.036179   -0.983934   -0.256071
      3          6           0       -5.356279   -0.221427   -0.225652
      4          1           0       -5.612153    0.080993    0.785695
      5          1           0       -6.150861   -0.863886   -0.591671
      6          1           0       -5.325721    0.663828   -0.849056
      7          6           0       -3.670518   -1.420138   -1.671534
      8          1           0       -2.744616   -1.987884   -1.709599
      9          1           0       -3.570281   -0.565626   -2.334502
     10          1           0       -4.451708   -2.057377   -2.072013
     11          6           0       -2.258538    0.902031   -0.324565
     12          8           0       -1.065895    1.082006   -0.374626
     13          7           0       -1.809282   -1.138613    0.886349
     14          1           0       -2.093507   -1.607306    1.732626
     15          1           0       -1.663755   -1.862169    0.196316
     16         29           0       -0.031454   -0.213078    1.164893
     17          1           0        4.396837   -0.664062    0.415164
     18          1           0        4.237003    1.322235    1.881459
     19          1           0        4.222033    2.380138    0.473734
     20          6           0        4.563835    1.419697    0.852333
     21          6           0        4.089224    0.275228   -0.041003
     22          1           0        4.481591    1.351068   -1.873186
     23          6           0        4.752495    0.404616   -1.410874
     24          1           0        4.481898   -0.394839   -2.085793
     25          8           0        2.590784   -1.641188   -1.597193
     26          6           0        2.548467    0.267032   -0.152595
     27          1           0        5.648172    1.436750    0.861792
     28          7           0        1.835596    0.570753    1.100927
     29          6           0        1.935598   -1.020020   -0.667173
     30          8           0        0.867258   -1.425461   -0.250580
     31          1           0        2.107444   -2.420766   -1.885060
     32          1           0        5.830718    0.392831   -1.290842
     33         17           0       -0.559077    0.644419    3.216769
     34          1           0       -4.173805   -1.879395    0.346189
     35          1           0       -3.286737    0.233697    1.351685
     36          8           0       -3.119022    1.701130   -0.899049
     37          1           0       -2.656911    2.419452   -1.338230
     38          1           0        2.251412    1.023240   -0.877073
     39          1           0        2.327885    0.179387    1.891266
     40          1           0        1.805928    1.565769    1.257220
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543018   0.000000
     3  C    2.558180   1.524798   0.000000
     4  H    2.760073   2.168650   1.086164   0.000000
     5  H    3.481873   2.144509   1.085395   1.755032   0.000000
     6  H    2.904552   2.174781   1.083163   1.759020   1.755281
     7  C    2.556568   1.525620   2.523742   3.472940   2.761815
     8  H    2.789461   2.188331   3.484717   4.327760   3.757078
     9  H    2.889732   2.170695   2.784871   3.784572   3.128228
    10  H    3.485225   2.150020   2.756448   3.753099   2.550089
    11  C    1.515129   2.592597   3.296656   3.626777   4.282520
    12  O    2.397150   3.620048   4.486482   4.797586   5.448897
    13  N    1.474370   2.507612   3.828703   3.994921   4.594488
    14  H    2.038471   2.849120   4.049840   4.015956   4.734675
    15  H    2.054887   2.569891   4.062613   4.439942   4.663862
    16  Cu   2.945763   4.318701   5.503403   5.601292   6.399703
    17  H    7.299809   8.465733   9.784163  10.043519  10.597527
    18  H    7.433312   8.850593   9.942529   9.987355  10.899689
    19  H    7.577335   8.946935   9.949942  10.104187  10.920426
    20  C    7.645543   8.998124  10.112567  10.263884  11.050096
    21  C    7.015437   8.225199   9.460353   9.738474  10.317953
    22  H    7.891256   8.978847  10.098059  10.515056  10.936057
    23  C    7.892841   8.972314  10.197254  10.599791  11.007423
    24  H    7.799090   8.732270  10.013986  10.505319  10.747463
    25  O    6.019201   6.793175   8.188569   8.713911   8.833552
    26  C    5.495264   6.703221   7.920160   8.216490   8.783510
    27  H    8.709748  10.044699  11.181683  11.341904  12.108784
    28  N    4.837154   6.223844   7.355979   7.470489   8.288943
    29  C    5.016392   5.986019   7.348753   7.764767   8.088319
    30  O    4.004434   4.923278   6.338985   6.732461   7.048808
    31  H    5.935681   6.516302   7.955997   8.543062   8.502725
    32  H    8.915841  10.016081  11.254370  11.633939  12.067577
    33  Cl   3.719668   5.177103   5.967672   5.635703   6.931612
    34  H    2.089904   1.087892   2.115209   2.470857   2.412383
    35  H    1.086692   2.151550   2.641616   2.398171   3.631050
    36  O    2.372286   2.909324   3.025724   3.417442   3.983194
    37  H    3.210470   3.828379   3.936834   4.325842   4.852355
    38  H    5.457888   6.629343   7.736311   8.092483   8.616315
    39  H    5.428020   6.816574   7.980500   8.017242   8.896208
    40  H    5.092742   6.551431   7.529289   7.579896   8.522447
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785513   0.000000
     8  H    3.799239   1.086775   0.000000
     9  H    2.607619   1.086169   1.759274   0.000000
    10  H    3.108775   1.084765   1.746521   1.752465   0.000000
    11  C    3.120808   3.033229   3.241326   2.813278   4.076967
    12  O    4.306515   3.837545   3.744927   3.581585   4.919407
    13  N    4.315758   3.175881   2.887049   3.715280   4.071663
    14  H    4.719147   3.756368   3.523875   4.450560   4.498772
    15  H    4.569842   2.776932   2.194669   3.423580   3.599458
    16  Cu   5.731860   4.769182   4.332884   4.989323   5.780799
    17  H    9.893922   8.367089   7.567527   8.428839   9.296457
    18  H    9.966690   9.092484   8.520305   9.071496  10.126471
    19  H    9.790562   9.018682   8.507688   8.791124  10.070061
    20  C   10.063270   9.068580   8.461002   8.958866  10.095635
    21  C    9.457545   8.108421   7.389672   8.039601   9.083697
    22  H    9.884560   8.612614   7.961999   8.289703   9.563517
    23  C   10.097191   8.622344   7.875275   8.429890   9.550699
    24  H    9.941815   8.227073   7.409576   8.057829   9.086998
    25  O    8.279123   6.265644   5.347834   6.297554   7.070740
    26  C    7.914881   6.620384   5.960338   6.549283   7.621645
    27  H   11.133317  10.070627   9.422264   9.960205  11.082585
    28  N    7.422639   6.478232   5.951809   6.505155   7.516968
    29  C    7.456218   5.709411   4.891607   5.770716   6.621734
    30  O    6.563253   4.755055   3.935821   4.977328   5.657590
    31  H    8.114184   5.867853   4.874491   5.990000   6.571870
    32  H   11.168471   9.680148   8.909518   9.507189  10.599152
    33  Cl   6.265158   6.151339   5.997891   6.430254   7.100950
    34  H    3.037023   2.129653   2.506115   3.045708   2.440616
    35  H    3.030797   3.467320   3.821096   3.782497   4.281107
    36  O    2.438856   3.262390   3.795523   2.720724   4.156713
    37  H    3.231726   3.985090   4.423824   3.276812   4.878702
    38  H    7.585704   6.455271   5.892390   6.208116   7.473279
    39  H    8.143816   7.157713   6.587378   7.293869   8.165388
    40  H    7.490682   6.890914   6.491372   6.807858   7.960464
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207184   0.000000
    13  N    2.415030   2.659667   0.000000
    14  H    3.249007   3.567757   1.008287   0.000000
    15  H    2.875045   3.058034   1.010374   1.615516   0.000000
    16  Cu   2.902044   2.262174   2.023580   2.553087   2.514368
    17  H    6.877054   5.789125   6.242045   6.689542   6.181758
    18  H    6.872785   5.767873   6.603301   6.977085   6.913688
    19  H    6.694765   5.510630   6.994900   7.574336   7.260622
    20  C    6.942467   5.771770   6.867513   7.365994   7.069928
    21  C    6.384933   5.228522   6.136066   6.701929   6.141788
    22  H    6.930310   5.752624   7.306752   8.061375   7.236920
    23  C    7.112107   5.948641   7.121496   7.797253   6.992112
    24  H    7.086415   5.990590   6.997555   7.699763   6.717896
    25  O    5.621697   4.720356   5.077514   5.747297   4.622403
    26  C    4.851813   3.711751   4.695233   5.349310   4.732657
    27  H    8.013079   6.836174   7.889659   8.364103   8.049224
    28  N    4.347840   3.295040   4.031516   4.536611   4.356936
    29  C    4.626277   3.676011   4.056061   4.726270   3.796074
    30  O    3.897857   3.168573   2.922115   3.568235   2.607002
    31  H    5.704202   4.961946   4.966424   5.603334   4.343513
    32  H    8.162661   6.991258   8.090432   8.714083   7.966416
    33  Cl   3.936443   3.653281   3.189526   3.102809   4.077553
    34  H    3.443035   4.352996   2.536040   2.514733   2.514579
    35  H    2.076939   2.938012   2.069455   2.226703   2.891643
    36  O    1.307296   2.207637   3.601001   4.350074   4.001840
    37  H    1.867829   2.290989   4.281011   5.095328   4.655478
    38  H    4.545284   3.355657   4.926713   5.710396   4.980591
    39  H    5.144648   4.179322   4.456808   4.771388   4.793120
    40  H    4.411630   3.338310   4.530008   5.049754   4.991491
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.513894   0.000000
    18  H    4.592427   2.474054   0.000000
    19  H    5.029376   3.049777   1.760986   0.000000
    20  C    4.886751   2.135663   1.084167   1.087481   0.000000
    21  C    4.321182   1.088568   2.194066   2.170999   1.527454
    22  H    5.660747   3.050324   3.762713   2.575731   2.727623
    23  C    5.468298   2.145456   3.456474   2.781335   2.487586
    24  H    5.565101   2.516844   4.329828   3.784073   3.454250
    25  O    4.067524   2.875097   4.857255   4.808406   4.388863
    26  C    2.936371   2.146103   2.846399   2.767369   2.529868
    27  H    5.922158   2.485704   1.744773   1.753409   1.084512
    28  N    2.025922   2.924892   2.634523   3.059791   2.868064
    29  C    2.806585   2.712168   4.156699   4.253296   3.894707
    30  O    2.069087   3.671631   4.842583   5.124620   4.793331
    31  H    4.330241   3.690306   5.721166   5.751875   5.317549
    32  H    6.384577   2.466474   3.669770   3.106604   2.693074
    33  Cl   2.285582   5.841421   5.024428   5.778925   5.695247
    34  H    4.539378   8.656656   9.129577   9.415412   9.353424
    35  H    3.291104   7.792326   7.620514   7.858729   7.955340
    36  O    4.178172   7.988080   7.873112   7.499111   7.884976
    37  H    4.482061   7.895430   7.687415   7.113693   7.611653
    38  H    3.302966   3.019886   3.411960   2.747580   2.914674
    39  H    2.499626   2.677843   2.225069   3.231176   2.759932
    40  H    2.559062   3.520513   2.521728   2.667322   2.791294
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160619   0.000000
    23  C    1.527486   1.087608   0.000000
    24  H    2.187316   1.758804   1.080679   0.000000
    25  O    2.887853   3.550340   2.982117   2.316986   0.000000
    26  C    1.544815   2.805804   2.541640   2.813091   2.393732
    27  H    2.143476   2.974618   2.651895   3.661034   4.986775
    28  N    2.543654   4.056541   3.852927   4.253289   3.569712
    29  C    2.589953   3.682200   3.243082   2.981103   1.296169
    30  O    3.649292   4.837909   4.448655   4.182799   2.197828
    31  H    3.820520   4.456842   3.899221   3.127731   0.961367
    32  H    2.146795   1.754276   1.084948   1.752623   3.837740
    33  Cl   5.688241   7.198286   7.048785   7.389767   6.190303
    34  H    8.548097   9.501442   9.379915   9.112608   7.042240
    35  H    7.506404   8.485000   8.502363   8.518392   6.837860
    36  O    7.397854   7.670776   7.993978   7.973420   6.652847
    37  H    7.196585   7.237806   7.678811   7.709843   6.640344
    38  H    2.153157   2.464429   2.631170   2.906376   2.780813
    39  H    2.616327   4.492481   4.102875   4.559222   3.943723
    40  H    2.926486   4.123676   4.141166   4.709622   4.364429
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.464880   0.000000
    28  N    1.473686   3.916998   0.000000
    29  C    1.515552   4.707085   2.380491   0.000000
    30  O    2.387592   5.682144   2.597907   1.216258   0.000000
    31  H    3.228031   5.912899   4.235470   1.864100   2.280399
    32  H    3.476292   2.399359   4.659744   4.190115   5.387417
    33  Cl   4.599116   6.686079   3.196353   4.907013   4.282680
    34  H    7.074240  10.379494   6.533434   6.252219   5.096519
    35  H    6.026074   9.028839   5.139531   5.737628   4.751392
    36  O    5.893577   8.946181   5.461309   5.745225   5.107495
    37  H    5.756266   8.647555   5.435973   5.776801   5.327861
    38  H    1.088559   3.838309   2.071263   2.078150   2.881755
    39  H    2.057598   3.696632   1.010025   2.852731   3.049012
    40  H    2.055642   3.864693   1.007653   3.225897   3.478796
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.704486   0.000000
    33  Cl   6.521837   7.823767   0.000000
    34  H    6.687723  10.389098   5.260811   0.000000
    35  H    6.827875   9.494011   3.329769   2.502612   0.000000
    36  O    6.728907   9.053341   4.960838   3.934888   2.692080
    37  H    6.813649   8.726356   5.319744   4.859869   3.522762
    38  H    3.591370   3.657875   4.980150   7.155772   6.021780
    39  H    4.590210   4.737215   3.210571   6.992697   5.640751
    40  H    5.085007   4.905848   3.206551   6.961059   5.264843
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960424   0.000000
    38  H    5.413093   5.123838   0.000000
    39  H    6.306374   6.347892   2.895106   0.000000
    40  H    5.378006   5.232788   2.246775   1.611369   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.27D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.793710    0.146558    0.082951
      2          6           0       -3.985095   -0.757110    0.463596
      3          6           0       -5.255713   -0.425558   -0.311396
      4          1           0       -5.490519    0.632946   -0.246677
      5          1           0       -6.089034   -0.977474    0.111744
      6          1           0       -5.171957   -0.693104   -1.357649
      7          6           0       -3.649732   -2.243363    0.385511
      8          1           0       -2.760596   -2.503272    0.953811
      9          1           0       -3.498398   -2.560478   -0.642253
     10          1           0       -4.469433   -2.825925    0.792237
     11          6           0       -2.094911   -0.191307   -1.218257
     12          8           0       -0.893553   -0.202310   -1.336213
     13          7           0       -1.769711    0.201851    1.142261
     14          1           0       -2.080585    0.832053    1.865340
     15          1           0       -1.670330   -0.703980    1.578666
     16         29           0        0.062239    0.749541    0.479791
     17          1           0        4.452917   -0.216828    0.883925
     18          1           0        4.418472    1.864397   -0.453334
     19          1           0        4.465878    0.926866   -1.943254
     20          6           0        4.748672    0.930100   -0.893191
     21          6           0        4.202794   -0.300865   -0.172180
     22          1           0        4.657042   -1.638160   -1.807288
     23          6           0        4.870095   -1.550062   -0.744396
     24          1           0        4.549501   -2.458922   -0.255458
     25          8           0        2.586237   -2.401692    0.973665
     26          6           0        2.664238   -0.371354   -0.291877
     27          1           0        5.832020    0.919209   -0.844144
     28          7           0        1.973855    0.924691   -0.167827
     29          6           0        1.972331   -1.296062    0.689490
     30          8           0        0.881882   -1.026005    1.155616
     31          1           0        2.055282   -2.936881    1.570227
     32          1           0        5.945782   -1.467804   -0.629319
     33         17           0       -0.407613    2.984220    0.383191
     34          1           0       -4.176386   -0.510401    1.505734
     35          1           0       -3.159012    1.160688   -0.054868
     36          8           0       -2.905712   -0.422659   -2.217307
     37          1           0       -2.401134   -0.587890   -3.017628
     38          1           0        2.412865   -0.771499   -1.272517
     39          1           0        2.442671    1.511723    0.507271
     40          1           0        2.005775    1.425964   -1.041366
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5474308      0.1849944      0.1616430
 Leave Link  202 at Sun Jul 25 16:22:32 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37777-102.75027 -39.75183 -34.83586 -34.82236
 Alpha  occ. eigenvalues --  -34.79663 -19.77458 -19.76232 -19.73373 -19.71568
 Alpha  occ. eigenvalues --  -14.85990 -14.85588 -10.78292 -10.76856 -10.67000
 Alpha  occ. eigenvalues --  -10.66285 -10.61170 -10.60910 -10.57812 -10.57766
 Alpha  occ. eigenvalues --  -10.57233 -10.57154  -9.82682  -7.47757  -7.47426
 Alpha  occ. eigenvalues --   -7.47412  -4.78013  -3.24063  -3.21431  -3.16271
 Alpha  occ. eigenvalues --   -1.32381  -1.30807  -1.22492  -1.20944  -1.08922
 Alpha  occ. eigenvalues --   -1.08458  -0.93954  -0.93701  -0.86981  -0.86345
 Alpha  occ. eigenvalues --   -0.85356  -0.80128  -0.79765  -0.75822  -0.74946
 Alpha  occ. eigenvalues --   -0.69901  -0.69556  -0.67416  -0.66473  -0.65128
 Alpha  occ. eigenvalues --   -0.63917  -0.63045  -0.60215  -0.59150  -0.58486
 Alpha  occ. eigenvalues --   -0.58298  -0.57729  -0.57267  -0.55831  -0.55046
 Alpha  occ. eigenvalues --   -0.54087  -0.53872  -0.53226  -0.53048  -0.52612
 Alpha  occ. eigenvalues --   -0.52001  -0.50137  -0.49360  -0.48017  -0.47745
 Alpha  occ. eigenvalues --   -0.46688  -0.46065  -0.45659  -0.45179  -0.44910
 Alpha  occ. eigenvalues --   -0.43724  -0.42224  -0.41990  -0.41392  -0.41134
 Alpha  occ. eigenvalues --   -0.40748  -0.40538  -0.40188  -0.39094  -0.34640
 Alpha  occ. eigenvalues --   -0.34596  -0.34401
 Alpha virt. eigenvalues --   -0.00545   0.00426   0.01081   0.01489   0.01818
 Alpha virt. eigenvalues --    0.02216   0.02663   0.03207   0.03425   0.04217
 Alpha virt. eigenvalues --    0.04579   0.04838   0.05209   0.05369   0.05740
 Alpha virt. eigenvalues --    0.05808   0.06637   0.06746   0.07011   0.07664
 Alpha virt. eigenvalues --    0.08062   0.08482   0.08758   0.09161   0.09417
 Alpha virt. eigenvalues --    0.09828   0.10319   0.10576   0.11087   0.11408
 Alpha virt. eigenvalues --    0.11770   0.12164   0.12198   0.12694   0.12792
 Alpha virt. eigenvalues --    0.13125   0.13717   0.13755   0.13939   0.14313
 Alpha virt. eigenvalues --    0.14941   0.14967   0.15143   0.15201   0.15552
 Alpha virt. eigenvalues --    0.15999   0.16063   0.16269   0.16795   0.16954
 Alpha virt. eigenvalues --    0.17176   0.17214   0.17583   0.17847   0.18147
 Alpha virt. eigenvalues --    0.18261   0.18928   0.19123   0.19258   0.19505
 Alpha virt. eigenvalues --    0.19874   0.20032   0.20427   0.20770   0.20935
 Alpha virt. eigenvalues --    0.21408   0.21523   0.21733   0.22163   0.22360
 Alpha virt. eigenvalues --    0.22644   0.22776   0.23161   0.23784   0.24144
 Alpha virt. eigenvalues --    0.24577   0.25068   0.25306   0.25351   0.25761
 Alpha virt. eigenvalues --    0.26608   0.26815   0.27203   0.27547   0.27841
 Alpha virt. eigenvalues --    0.28190   0.28359   0.29091   0.29261   0.29622
 Alpha virt. eigenvalues --    0.30079   0.30503   0.30906   0.31195   0.31904
 Alpha virt. eigenvalues --    0.32213   0.32405   0.32541   0.33133   0.33396
 Alpha virt. eigenvalues --    0.33766   0.34094   0.34359   0.34907   0.35285
 Alpha virt. eigenvalues --    0.35782   0.35873   0.36432   0.36807   0.37047
 Alpha virt. eigenvalues --    0.37744   0.37808   0.38431   0.38557   0.39251
 Alpha virt. eigenvalues --    0.39552   0.40079   0.40525   0.41076   0.41550
 Alpha virt. eigenvalues --    0.42344   0.42850   0.43036   0.44106   0.44976
 Alpha virt. eigenvalues --    0.45172   0.45977   0.46415   0.47115   0.47700
 Alpha virt. eigenvalues --    0.48137   0.48771   0.49574   0.50076   0.50449
 Alpha virt. eigenvalues --    0.51048   0.51935   0.52064   0.53046   0.53369
 Alpha virt. eigenvalues --    0.53619   0.55179   0.55287   0.56079   0.56618
 Alpha virt. eigenvalues --    0.57792   0.58435   0.59660   0.59798   0.60550
 Alpha virt. eigenvalues --    0.61210   0.62075   0.62452   0.63119   0.64039
 Alpha virt. eigenvalues --    0.64649   0.65393   0.65679   0.66223   0.67589
 Alpha virt. eigenvalues --    0.68543   0.69118   0.70209   0.70263   0.71326
 Alpha virt. eigenvalues --    0.72587   0.73110   0.73295   0.73716   0.74782
 Alpha virt. eigenvalues --    0.75306   0.75830   0.76035   0.76144   0.77247
 Alpha virt. eigenvalues --    0.77447   0.77877   0.78254   0.79021   0.79756
 Alpha virt. eigenvalues --    0.80144   0.80867   0.81335   0.82321   0.82792
 Alpha virt. eigenvalues --    0.83292   0.83534   0.83742   0.84329   0.85006
 Alpha virt. eigenvalues --    0.85832   0.86307   0.87097   0.87506   0.88568
 Alpha virt. eigenvalues --    0.89533   0.90344   0.93251   0.93940   0.96456
 Alpha virt. eigenvalues --    0.97416   0.98376   0.99004   1.00566   1.02164
 Alpha virt. eigenvalues --    1.04475   1.05884   1.06606   1.07219   1.08066
 Alpha virt. eigenvalues --    1.08188   1.10001   1.10162   1.12434   1.13601
 Alpha virt. eigenvalues --    1.15185   1.15521   1.16387   1.17623   1.18920
 Alpha virt. eigenvalues --    1.19846   1.20771   1.21702   1.22707   1.23306
 Alpha virt. eigenvalues --    1.24860   1.26031   1.26456   1.28412   1.29909
 Alpha virt. eigenvalues --    1.31180   1.31612   1.32992   1.34302   1.34562
 Alpha virt. eigenvalues --    1.35636   1.37001   1.37885   1.39080   1.40798
 Alpha virt. eigenvalues --    1.41501   1.42892   1.45538   1.48489   1.49412
 Alpha virt. eigenvalues --    1.50431   1.51861   1.53466   1.54258   1.54988
 Alpha virt. eigenvalues --    1.55704   1.56521   1.56558   1.56944   1.57878
 Alpha virt. eigenvalues --    1.59306   1.60756   1.61088   1.61658   1.62772
 Alpha virt. eigenvalues --    1.64001   1.64218   1.65829   1.66187   1.66787
 Alpha virt. eigenvalues --    1.67946   1.68354   1.68976   1.69779   1.71024
 Alpha virt. eigenvalues --    1.71916   1.72585   1.73265   1.74000   1.75011
 Alpha virt. eigenvalues --    1.75327   1.76250   1.76862   1.77260   1.77862
 Alpha virt. eigenvalues --    1.79631   1.80617   1.81473   1.82727   1.83547
 Alpha virt. eigenvalues --    1.84509   1.84671   1.85948   1.87655   1.88430
 Alpha virt. eigenvalues --    1.89152   1.89880   1.90370   1.91119   1.91289
 Alpha virt. eigenvalues --    1.92915   1.93918   1.94558   1.95608   1.96518
 Alpha virt. eigenvalues --    1.97513   1.99326   1.99962   2.01767   2.02138
 Alpha virt. eigenvalues --    2.03587   2.04331   2.07106   2.07742   2.08636
 Alpha virt. eigenvalues --    2.10528   2.11619   2.12289   2.14095   2.14230
 Alpha virt. eigenvalues --    2.15957   2.16826   2.18706   2.19071   2.20099
 Alpha virt. eigenvalues --    2.21070   2.21639   2.23245   2.24573   2.25389
 Alpha virt. eigenvalues --    2.26782   2.27885   2.28637   2.29632   2.30028
 Alpha virt. eigenvalues --    2.33718   2.34238   2.35844   2.38700   2.40370
 Alpha virt. eigenvalues --    2.40769   2.44006   2.45899   2.46903   2.47310
 Alpha virt. eigenvalues --    2.49033   2.50991   2.52600   2.53395   2.56746
 Alpha virt. eigenvalues --    2.58394   2.59736   2.60557   2.61339   2.62964
 Alpha virt. eigenvalues --    2.63143   2.64167   2.64626   2.64724   2.65476
 Alpha virt. eigenvalues --    2.66151   2.66638   2.67576   2.67914   2.68998
 Alpha virt. eigenvalues --    2.71263   2.72068   2.73624   2.73930   2.74450
 Alpha virt. eigenvalues --    2.74882   2.76196   2.77482   2.77990   2.78973
 Alpha virt. eigenvalues --    2.80526   2.80801   2.82468   2.83698   2.84264
 Alpha virt. eigenvalues --    2.85200   2.85642   2.88210   2.89083   2.90104
 Alpha virt. eigenvalues --    2.91800   2.92884   2.95365   2.96307   2.97882
 Alpha virt. eigenvalues --    2.98498   3.00045   3.00863   3.02711   3.03828
 Alpha virt. eigenvalues --    3.05181   3.06848   3.08371   3.09180   3.09856
 Alpha virt. eigenvalues --    3.12017   3.13316   3.15043   3.16458   3.16872
 Alpha virt. eigenvalues --    3.17756   3.18856   3.20988   3.24171   3.26083
 Alpha virt. eigenvalues --    3.27478   3.30609   3.31371   3.32774   3.33713
 Alpha virt. eigenvalues --    3.35879   3.36330   3.38734   3.40407   3.42449
 Alpha virt. eigenvalues --    3.44738   3.48097   3.50294   3.60279   3.61548
 Alpha virt. eigenvalues --    3.71225   3.73919   3.75429   3.76419   3.83440
 Alpha virt. eigenvalues --    3.85271   3.94617   3.94822   3.95105   3.95449
 Alpha virt. eigenvalues --    3.98110   3.98647   3.99484   3.99848   4.00601
 Alpha virt. eigenvalues --    4.01672   4.02512   4.03375   4.04439   4.06244
 Alpha virt. eigenvalues --    4.07668   4.08167   4.09878   4.11639   4.15835
 Alpha virt. eigenvalues --    4.24550   4.25142   4.25528   4.26993   4.31293
 Alpha virt. eigenvalues --    4.39570   4.41940   4.46450   4.47499   4.50407
 Alpha virt. eigenvalues --    4.54389   4.88120   4.89386   4.98557   4.99372
 Alpha virt. eigenvalues --    5.18107   5.19857   5.24828   5.29088   5.46758
 Alpha virt. eigenvalues --    5.48675   5.60261   5.62578   5.85623   5.86577
 Alpha virt. eigenvalues --    6.11453   6.13976   7.62379   7.65665   7.66998
 Alpha virt. eigenvalues --    7.73828   7.79916  10.07826  10.14302  10.20298
 Alpha virt. eigenvalues --   10.29400  24.21087  24.21465  24.24031  24.26293
 Alpha virt. eigenvalues --   24.27090  24.29091  24.41971  24.42348  24.42596
 Alpha virt. eigenvalues --   24.43242  26.30895  26.52025  26.82765  32.99492
 Alpha virt. eigenvalues --   36.09957  36.12410  43.73207  43.77710  43.84344
 Alpha virt. eigenvalues --   50.48635  50.50560  50.61384  50.62838 185.52618
 Alpha virt. eigenvalues --  217.12717 982.31755
  Beta  occ. eigenvalues -- -325.37774-102.74952 -39.72257 -34.79635 -34.79264
  Beta  occ. eigenvalues --  -34.78818 -19.77452 -19.76232 -19.73208 -19.71559
  Beta  occ. eigenvalues --  -14.85776 -14.85370 -10.78296 -10.76854 -10.67003
  Beta  occ. eigenvalues --  -10.66292 -10.61166 -10.60904 -10.57811 -10.57766
  Beta  occ. eigenvalues --  -10.57231 -10.57152  -9.82606  -7.47504  -7.47381
  Beta  occ. eigenvalues --   -7.47369  -4.71531  -3.14061  -3.13205  -3.12550
  Beta  occ. eigenvalues --   -1.32280  -1.30801  -1.22267  -1.20929  -1.08573
  Beta  occ. eigenvalues --   -1.08123  -0.93874  -0.93626  -0.86573  -0.86134
  Beta  occ. eigenvalues --   -0.85322  -0.80125  -0.79750  -0.75686  -0.74887
  Beta  occ. eigenvalues --   -0.69849  -0.69470  -0.66603  -0.66233  -0.64723
  Beta  occ. eigenvalues --   -0.63789  -0.60208  -0.58961  -0.58671  -0.58108
  Beta  occ. eigenvalues --   -0.57420  -0.56955  -0.54812  -0.54558  -0.53071
  Beta  occ. eigenvalues --   -0.52513  -0.52422  -0.51509  -0.51412  -0.50826
  Beta  occ. eigenvalues --   -0.49944  -0.49113  -0.48199  -0.47761  -0.46457
  Beta  occ. eigenvalues --   -0.46077  -0.45510  -0.45210  -0.44741  -0.43611
  Beta  occ. eigenvalues --   -0.43065  -0.41872  -0.41355  -0.41132  -0.40665
  Beta  occ. eigenvalues --   -0.40539  -0.39901  -0.39143  -0.37540  -0.34354
  Beta  occ. eigenvalues --   -0.34154
  Beta virt. eigenvalues --   -0.03771  -0.00472   0.00451   0.01087   0.01495
  Beta virt. eigenvalues --    0.01826   0.02226   0.02682   0.03216   0.03434
  Beta virt. eigenvalues --    0.04227   0.04595   0.04848   0.05256   0.05375
  Beta virt. eigenvalues --    0.05756   0.05816   0.06646   0.06782   0.07028
  Beta virt. eigenvalues --    0.07672   0.08074   0.08498   0.08783   0.09197
  Beta virt. eigenvalues --    0.09429   0.09847   0.10333   0.10595   0.11099
  Beta virt. eigenvalues --    0.11422   0.11784   0.12207   0.12248   0.12697
  Beta virt. eigenvalues --    0.12816   0.13141   0.13733   0.13764   0.13971
  Beta virt. eigenvalues --    0.14325   0.14958   0.14988   0.15164   0.15259
  Beta virt. eigenvalues --    0.15612   0.16011   0.16069   0.16296   0.16809
  Beta virt. eigenvalues --    0.16985   0.17220   0.17257   0.17600   0.17857
  Beta virt. eigenvalues --    0.18161   0.18273   0.18971   0.19184   0.19273
  Beta virt. eigenvalues --    0.19536   0.19900   0.20040   0.20456   0.20824
  Beta virt. eigenvalues --    0.20966   0.21418   0.21600   0.21763   0.22226
  Beta virt. eigenvalues --    0.22391   0.22672   0.22822   0.23219   0.23825
  Beta virt. eigenvalues --    0.24183   0.24597   0.25090   0.25339   0.25374
  Beta virt. eigenvalues --    0.25827   0.26635   0.26837   0.27250   0.27591
  Beta virt. eigenvalues --    0.27876   0.28223   0.28390   0.29126   0.29285
  Beta virt. eigenvalues --    0.29656   0.30134   0.30535   0.30930   0.31235
  Beta virt. eigenvalues --    0.31925   0.32256   0.32432   0.32598   0.33183
  Beta virt. eigenvalues --    0.33484   0.33807   0.34111   0.34378   0.34941
  Beta virt. eigenvalues --    0.35325   0.35807   0.35941   0.36497   0.36829
  Beta virt. eigenvalues --    0.37127   0.37760   0.37835   0.38473   0.38637
  Beta virt. eigenvalues --    0.39279   0.39650   0.40141   0.40599   0.41098
  Beta virt. eigenvalues --    0.41593   0.42364   0.42897   0.43066   0.44124
  Beta virt. eigenvalues --    0.45013   0.45230   0.45994   0.46472   0.47143
  Beta virt. eigenvalues --    0.47791   0.48178   0.48790   0.49613   0.50111
  Beta virt. eigenvalues --    0.50478   0.51126   0.52012   0.52150   0.53188
  Beta virt. eigenvalues --    0.53488   0.53699   0.55221   0.55343   0.56224
  Beta virt. eigenvalues --    0.56730   0.57886   0.58501   0.59718   0.59854
  Beta virt. eigenvalues --    0.60590   0.61253   0.62088   0.62490   0.63146
  Beta virt. eigenvalues --    0.64122   0.64693   0.65435   0.65753   0.66267
  Beta virt. eigenvalues --    0.67638   0.68578   0.69187   0.70235   0.70337
  Beta virt. eigenvalues --    0.71338   0.72617   0.73135   0.73346   0.73767
  Beta virt. eigenvalues --    0.74847   0.75353   0.75850   0.76052   0.76154
  Beta virt. eigenvalues --    0.77314   0.77470   0.77901   0.78314   0.79058
  Beta virt. eigenvalues --    0.79836   0.80180   0.80979   0.81372   0.82368
  Beta virt. eigenvalues --    0.82823   0.83310   0.83583   0.83795   0.84453
  Beta virt. eigenvalues --    0.85029   0.85881   0.86374   0.87129   0.87547
  Beta virt. eigenvalues --    0.88763   0.89588   0.90504   0.93347   0.94274
  Beta virt. eigenvalues --    0.96552   0.97561   0.98446   0.99065   1.00620
  Beta virt. eigenvalues --    1.02267   1.04673   1.05974   1.06630   1.07337
  Beta virt. eigenvalues --    1.08125   1.08298   1.10234   1.10407   1.12528
  Beta virt. eigenvalues --    1.13851   1.15233   1.15669   1.16437   1.17806
  Beta virt. eigenvalues --    1.19012   1.19882   1.20799   1.21899   1.22758
  Beta virt. eigenvalues --    1.23473   1.24902   1.26083   1.26510   1.28458
  Beta virt. eigenvalues --    1.29955   1.31215   1.31820   1.33035   1.34374
  Beta virt. eigenvalues --    1.34635   1.35725   1.37038   1.37954   1.39123
  Beta virt. eigenvalues --    1.41000   1.41627   1.43055   1.45626   1.48536
  Beta virt. eigenvalues --    1.49485   1.50516   1.51945   1.53589   1.54287
  Beta virt. eigenvalues --    1.55009   1.55715   1.56546   1.56612   1.56969
  Beta virt. eigenvalues --    1.57931   1.59351   1.60844   1.61236   1.61879
  Beta virt. eigenvalues --    1.62885   1.64061   1.64412   1.66158   1.66262
  Beta virt. eigenvalues --    1.66827   1.67974   1.68385   1.69070   1.69836
  Beta virt. eigenvalues --    1.71087   1.71940   1.72597   1.73286   1.74025
  Beta virt. eigenvalues --    1.75244   1.75487   1.76344   1.76941   1.77301
  Beta virt. eigenvalues --    1.77936   1.79698   1.80710   1.81536   1.82830
  Beta virt. eigenvalues --    1.83648   1.84564   1.84753   1.86047   1.87865
  Beta virt. eigenvalues --    1.88528   1.89221   1.89927   1.90544   1.91294
  Beta virt. eigenvalues --    1.91373   1.93010   1.93993   1.94717   1.95789
  Beta virt. eigenvalues --    1.96928   1.97874   1.99440   2.00188   2.02124
  Beta virt. eigenvalues --    2.02293   2.03815   2.04408   2.07191   2.07954
  Beta virt. eigenvalues --    2.08697   2.10622   2.11687   2.12406   2.14254
  Beta virt. eigenvalues --    2.14627   2.16041   2.16945   2.18782   2.19243
  Beta virt. eigenvalues --    2.20182   2.21152   2.21724   2.23347   2.24661
  Beta virt. eigenvalues --    2.25458   2.27012   2.28170   2.28706   2.30060
  Beta virt. eigenvalues --    2.30172   2.34089   2.35241   2.36308   2.38981
  Beta virt. eigenvalues --    2.40673   2.41390   2.44125   2.45945   2.47132
  Beta virt. eigenvalues --    2.47819   2.49211   2.51593   2.52703   2.53541
  Beta virt. eigenvalues --    2.56915   2.58506   2.59753   2.60668   2.61439
  Beta virt. eigenvalues --    2.62987   2.63199   2.64259   2.64681   2.64870
  Beta virt. eigenvalues --    2.65519   2.66177   2.66715   2.67756   2.67959
  Beta virt. eigenvalues --    2.69115   2.71492   2.72113   2.73742   2.74110
  Beta virt. eigenvalues --    2.74592   2.74964   2.76224   2.77581   2.78183
  Beta virt. eigenvalues --    2.79024   2.80596   2.80869   2.82476   2.83736
  Beta virt. eigenvalues --    2.84289   2.85224   2.85668   2.88258   2.89113
  Beta virt. eigenvalues --    2.90129   2.91952   2.92942   2.95426   2.96406
  Beta virt. eigenvalues --    2.97907   2.98580   3.00088   3.00986   3.02759
  Beta virt. eigenvalues --    3.03893   3.05239   3.06967   3.08408   3.09485
  Beta virt. eigenvalues --    3.09914   3.12105   3.13359   3.15091   3.16494
  Beta virt. eigenvalues --    3.16896   3.17822   3.18868   3.21066   3.24289
  Beta virt. eigenvalues --    3.26142   3.27596   3.30667   3.31475   3.32792
  Beta virt. eigenvalues --    3.33736   3.35939   3.36428   3.38787   3.40498
  Beta virt. eigenvalues --    3.42475   3.44848   3.48199   3.50320   3.60303
  Beta virt. eigenvalues --    3.61564   3.71355   3.74007   3.75573   3.76480
  Beta virt. eigenvalues --    3.83566   3.85310   3.94647   3.94829   3.95110
  Beta virt. eigenvalues --    3.95470   3.98121   3.98662   3.99538   4.00057
  Beta virt. eigenvalues --    4.00857   4.02036   4.03164   4.04067   4.05740
  Beta virt. eigenvalues --    4.07653   4.07953   4.09092   4.12202   4.16138
  Beta virt. eigenvalues --    4.20332   4.24736   4.25599   4.25964   4.27133
  Beta virt. eigenvalues --    4.33043   4.40015   4.42224   4.46461   4.47538
  Beta virt. eigenvalues --    4.50632   4.54600   4.88245   4.89516   4.98666
  Beta virt. eigenvalues --    4.99486   5.18105   5.19856   5.24941   5.29112
  Beta virt. eigenvalues --    5.47080   5.48715   5.60298   5.62583   5.85678
  Beta virt. eigenvalues --    5.86591   6.11535   6.14041   7.64412   7.67285
  Beta virt. eigenvalues --    7.68753   7.75846   7.90560  10.07960  10.16955
  Beta virt. eigenvalues --   10.23194  10.32751  24.21085  24.21463  24.24028
  Beta virt. eigenvalues --   24.26296  24.27090  24.29094  24.41972  24.42349
  Beta virt. eigenvalues --   24.42598  24.43243  26.30934  26.52063  26.82937
  Beta virt. eigenvalues --   33.02326  36.10140  36.12594  43.75238  43.79965
  Beta virt. eigenvalues --   43.86928  50.48663  50.50563  50.61493  50.62844
  Beta virt. eigenvalues --  185.53620 217.12773 982.31942
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   17.730982  -3.173940  -0.374363   0.009099   0.044000  -0.065215
     2  C   -3.173940   8.069266  -0.017084  -0.024412  -0.078700   0.080485
     3  C   -0.374363  -0.017084   5.923385   0.399405   0.413286   0.386228
     4  H    0.009099  -0.024412   0.399405   0.563234  -0.014495  -0.048244
     5  H    0.044000  -0.078700   0.413286  -0.014495   0.534434  -0.037048
     6  H   -0.065215   0.080485   0.386228  -0.048244  -0.037048   0.534891
     7  C    0.905458  -0.544917  -0.340022   0.002826  -0.007706  -0.013451
     8  H   -0.171216   0.020178   0.029673  -0.003871   0.001850  -0.003380
     9  H    0.004739   0.062104  -0.006428  -0.002348   0.004471   0.005253
    10  H    0.027624  -0.069930  -0.002186   0.001042  -0.003354   0.004882
    11  C   -7.082425   0.667239   0.435443   0.003783  -0.004923  -0.020776
    12  O    0.192603  -0.010399  -0.014296   0.000467  -0.000057   0.000936
    13  N   -1.709087  -0.063918   0.109406  -0.009195  -0.010487   0.009321
    14  H   -0.059433   0.010067   0.012731  -0.000428  -0.000633   0.001491
    15  H   -0.079737   0.078019  -0.014772   0.000569   0.001315  -0.000055
    16  Cu   1.138565  -0.012675  -0.072757   0.001252  -0.000669  -0.006177
    17  H    0.000639  -0.000273  -0.000002  -0.000004   0.000001  -0.000003
    18  H   -0.000182  -0.000111   0.000010  -0.000006   0.000000   0.000002
    19  H    0.001925  -0.000025   0.000008   0.000002   0.000001  -0.000003
    20  C    0.004249  -0.000640   0.000008  -0.000001  -0.000004   0.000015
    21  C    0.003693  -0.004000  -0.000065   0.000037  -0.000002  -0.000074
    22  H   -0.000996  -0.000003  -0.000006  -0.000002   0.000000  -0.000001
    23  C   -0.005123   0.000552  -0.000050  -0.000009  -0.000001   0.000011
    24  H   -0.001477   0.000369   0.000024   0.000001   0.000000   0.000003
    25  O   -0.004172   0.000852   0.000001  -0.000003   0.000003   0.000002
    26  C    0.034489  -0.016685   0.004099  -0.000504   0.000319  -0.000257
    27  H   -0.000523   0.000004  -0.000003   0.000000   0.000000   0.000001
    28  N   -0.159751   0.014173  -0.000946  -0.000167  -0.000051   0.000261
    29  C    0.090287  -0.000037  -0.007314   0.000464  -0.000568   0.000341
    30  O    0.052830  -0.003751  -0.000399   0.000002   0.000029   0.000089
    31  H    0.001941  -0.001106  -0.000336   0.000005  -0.000019  -0.000012
    32  H    0.000606  -0.000053   0.000000   0.000000   0.000000   0.000000
    33  Cl  -0.462291  -0.019340   0.012902  -0.002674   0.000137   0.001099
    34  H   -0.136186   0.586244  -0.065218  -0.012685  -0.011500   0.010112
    35  H    0.347299  -0.003152  -0.088893  -0.018191   0.002815   0.002351
    36  O    0.037864  -0.035475   0.045446   0.003065   0.001632  -0.014662
    37  H   -0.146995   0.020201  -0.006107   0.000452  -0.000406  -0.001207
    38  H    0.003126   0.000161   0.000055  -0.000002   0.000020  -0.000057
    39  H    0.001501   0.001549  -0.000169   0.000181   0.000003  -0.000048
    40  H   -0.063852   0.004719   0.000654  -0.000005   0.000030  -0.000038
               7          8          9         10         11         12
     1  C    0.905458  -0.171216   0.004739   0.027624  -7.082425   0.192603
     2  C   -0.544917   0.020178   0.062104  -0.069930   0.667239  -0.010399
     3  C   -0.340022   0.029673  -0.006428  -0.002186   0.435443  -0.014296
     4  H    0.002826  -0.003871  -0.002348   0.001042   0.003783   0.000467
     5  H   -0.007706   0.001850   0.004471  -0.003354  -0.004923  -0.000057
     6  H   -0.013451  -0.003380   0.005253   0.004882  -0.020776   0.000936
     7  C    6.127435   0.343209   0.377561   0.420353  -0.597560   0.007635
     8  H    0.343209   0.607610  -0.049454  -0.028089   0.097060  -0.003586
     9  H    0.377561  -0.049454   0.514290  -0.020156  -0.057915   0.003118
    10  H    0.420353  -0.028089  -0.020156   0.510946  -0.025668  -0.000370
    11  C   -0.597560   0.097060  -0.057915  -0.025668  11.567414   0.108227
    12  O    0.007635  -0.003586   0.003118  -0.000370   0.108227   8.024514
    13  N   -0.077955   0.034925  -0.025885   0.003598   1.150846  -0.031329
    14  H    0.003863   0.005496  -0.001447   0.000510   0.014271   0.004358
    15  H   -0.012150  -0.004924   0.001879  -0.002043   0.051983  -0.010815
    16  Cu   0.126706   0.016579   0.002627  -0.000575  -1.517415   0.163698
    17  H   -0.000159  -0.000022   0.000055  -0.000023   0.002090  -0.000265
    18  H   -0.000052  -0.000028   0.000006  -0.000001   0.000947   0.000268
    19  H   -0.000005  -0.000002   0.000010  -0.000002  -0.001322   0.000289
    20  C    0.000273   0.000067  -0.000083   0.000024  -0.010821  -0.000031
    21  C   -0.000673   0.000275   0.000157  -0.000076  -0.000884   0.010221
    22  H   -0.000063   0.000049   0.000002  -0.000007   0.001630  -0.000410
    23  C   -0.000031   0.000016  -0.000062   0.000006   0.003673   0.002030
    24  H   -0.000101  -0.000021  -0.000007   0.000013   0.001691   0.000232
    25  O   -0.000323  -0.000577   0.000047  -0.000005   0.005131  -0.000050
    26  C   -0.028109   0.004254   0.004553  -0.003102   0.240786   0.016663
    27  H    0.000010   0.000014  -0.000005   0.000001   0.000186  -0.000038
    28  N   -0.001338   0.000048  -0.000780   0.000201   0.065290  -0.017303
    29  C    0.035572  -0.015033  -0.004439   0.003782  -0.362331   0.021693
    30  O    0.002361   0.000258   0.000774   0.000164  -0.042310  -0.009832
    31  H    0.001653  -0.000968  -0.000164   0.000141  -0.006076   0.000599
    32  H    0.000006  -0.000016   0.000005  -0.000001  -0.000582   0.000087
    33  Cl  -0.013723   0.002860   0.000507  -0.000885   0.587929  -0.043536
    34  H   -0.071456  -0.009917   0.009980  -0.003372  -0.036358  -0.000736
    35  H    0.004295  -0.000299   0.002678  -0.005175  -0.010539  -0.006946
    36  O   -0.024895   0.001673   0.004658   0.000251   0.250504  -0.107302
    37  H   -0.001572   0.001373  -0.004127   0.000046   0.139569  -0.007864
    38  H   -0.000484  -0.001070   0.000606  -0.000055   0.004063   0.004782
    39  H    0.001114   0.000130  -0.000077   0.000058  -0.004590   0.001155
    40  H   -0.003102   0.000048   0.000179  -0.000092   0.078710  -0.010772
              13         14         15         16         17         18
     1  C   -1.709087  -0.059433  -0.079737   1.138565   0.000639  -0.000182
     2  C   -0.063918   0.010067   0.078019  -0.012675  -0.000273  -0.000111
     3  C    0.109406   0.012731  -0.014772  -0.072757  -0.000002   0.000010
     4  H   -0.009195  -0.000428   0.000569   0.001252  -0.000004  -0.000006
     5  H   -0.010487  -0.000633   0.001315  -0.000669   0.000001   0.000000
     6  H    0.009321   0.001491  -0.000055  -0.006177  -0.000003   0.000002
     7  C   -0.077955   0.003863  -0.012150   0.126706  -0.000159  -0.000052
     8  H    0.034925   0.005496  -0.004924   0.016579  -0.000022  -0.000028
     9  H   -0.025885  -0.001447   0.001879   0.002627   0.000055   0.000006
    10  H    0.003598   0.000510  -0.002043  -0.000575  -0.000023  -0.000001
    11  C    1.150846   0.014271   0.051983  -1.517415   0.002090   0.000947
    12  O   -0.031329   0.004358  -0.010815   0.163698  -0.000265   0.000268
    13  N    7.278480   0.354245   0.340652  -0.553956  -0.001559   0.001891
    14  H    0.354245   0.369007  -0.028819  -0.006252  -0.000125  -0.000080
    15  H    0.340652  -0.028819   0.383111  -0.024792  -0.000106   0.000122
    16  Cu  -0.553956  -0.006252  -0.024792  30.549832   0.016474   0.023557
    17  H   -0.001559  -0.000125  -0.000106   0.016474   0.510652  -0.010594
    18  H    0.001891  -0.000080   0.000122   0.023557  -0.010594   0.582107
    19  H   -0.000268   0.000156  -0.000073   0.014123   0.010805  -0.041690
    20  C    0.001482   0.000968  -0.000656   0.044034  -0.085731   0.372352
    21  C    0.026695  -0.000704   0.000640  -0.205294   0.651682   0.032819
    22  H   -0.000426  -0.000125   0.000060   0.000359   0.015365  -0.007218
    23  C    0.004251  -0.000025   0.001070  -0.070372  -0.187914   0.031359
    24  H    0.000680   0.000154   0.000104  -0.012626  -0.011129  -0.003605
    25  O   -0.001664  -0.000544   0.001571  -0.017926  -0.006511  -0.000058
    26  C   -0.223122  -0.005777  -0.002335   0.661094   0.091007  -0.115120
    27  H    0.000070   0.000020   0.000005  -0.008303  -0.012540  -0.034026
    28  N    0.074530  -0.001354   0.004471  -0.215692  -0.035965  -0.001675
    29  C    0.244588  -0.001767  -0.011569  -0.934314  -0.197674   0.040024
    30  O   -0.071287  -0.001765  -0.003488   0.356113   0.003682  -0.001866
    31  H    0.002590  -0.000367  -0.001496  -0.001925  -0.000621   0.000864
    32  H    0.000101  -0.000001  -0.000003   0.001930  -0.012855   0.006385
    33  Cl   0.026953   0.045557   0.005565  -0.366065   0.003893  -0.003204
    34  H   -0.052482  -0.008551   0.001685   0.036972   0.000045  -0.000007
    35  H   -0.022099  -0.009229   0.008789   0.005997   0.000199   0.000233
    36  O   -0.011299  -0.000200  -0.003677   0.000687  -0.000045   0.000012
    37  H    0.009310  -0.000096   0.000783  -0.012601   0.000050  -0.000012
    38  H   -0.001993   0.001375   0.000077   0.032115   0.014164   0.005316
    39  H   -0.018452   0.000177  -0.000363  -0.069640  -0.002326  -0.020327
    40  H    0.006818  -0.002660   0.002855  -0.082114   0.003786  -0.002680
              19         20         21         22         23         24
     1  C    0.001925   0.004249   0.003693  -0.000996  -0.005123  -0.001477
     2  C   -0.000025  -0.000640  -0.004000  -0.000003   0.000552   0.000369
     3  C    0.000008   0.000008  -0.000065  -0.000006  -0.000050   0.000024
     4  H    0.000002  -0.000001   0.000037  -0.000002  -0.000009   0.000001
     5  H    0.000001  -0.000004  -0.000002   0.000000  -0.000001   0.000000
     6  H   -0.000003   0.000015  -0.000074  -0.000001   0.000011   0.000003
     7  C   -0.000005   0.000273  -0.000673  -0.000063  -0.000031  -0.000101
     8  H   -0.000002   0.000067   0.000275   0.000049   0.000016  -0.000021
     9  H    0.000010  -0.000083   0.000157   0.000002  -0.000062  -0.000007
    10  H   -0.000002   0.000024  -0.000076  -0.000007   0.000006   0.000013
    11  C   -0.001322  -0.010821  -0.000884   0.001630   0.003673   0.001691
    12  O    0.000289  -0.000031   0.010221  -0.000410   0.002030   0.000232
    13  N   -0.000268   0.001482   0.026695  -0.000426   0.004251   0.000680
    14  H    0.000156   0.000968  -0.000704  -0.000125  -0.000025   0.000154
    15  H   -0.000073  -0.000656   0.000640   0.000060   0.001070   0.000104
    16  Cu   0.014123   0.044034  -0.205294   0.000359  -0.070372  -0.012626
    17  H    0.010805  -0.085731   0.651682   0.015365  -0.187914  -0.011129
    18  H   -0.041690   0.372352   0.032819  -0.007218   0.031359  -0.003605
    19  H    0.516157   0.374622   0.091346   0.007705  -0.051596  -0.002130
    20  C    0.374622   6.103107  -1.105047  -0.041910  -0.094455   0.034800
    21  C    0.091346  -1.105047  10.584356   0.194831  -0.538280  -0.155818
    22  H    0.007705  -0.041910   0.194831   0.528107   0.308516  -0.048363
    23  C   -0.051596  -0.094455  -0.538280   0.308516   6.271358   0.452022
    24  H   -0.002130   0.034800  -0.155818  -0.048363   0.452022   0.548789
    25  O   -0.000178   0.018998  -0.088851  -0.000256  -0.000236   0.001749
    26  C   -0.007526   0.923318  -4.343543  -0.057777  -0.755524   0.073749
    27  H   -0.032198   0.438394  -0.108744   0.004681   0.019656   0.003377
    28  N   -0.014236  -0.109874   0.066663  -0.010087   0.172027   0.008522
    29  C   -0.053772  -0.134484   0.438345  -0.037181   0.776703  -0.019523
    30  O    0.000354   0.009486  -0.021561   0.002141  -0.030269  -0.000603
    31  H   -0.000869  -0.007895   0.008968   0.000458   0.014856  -0.007899
    32  H    0.001604   0.008603  -0.082442  -0.028996   0.403983  -0.022201
    33  Cl   0.000142  -0.008459  -0.009619   0.000636  -0.004059  -0.000315
    34  H   -0.000011  -0.000081  -0.000253   0.000015  -0.000035  -0.000020
    35  H   -0.000078  -0.000253   0.000747   0.000067   0.000439  -0.000083
    36  O   -0.000003   0.000093  -0.000630  -0.000049   0.000005   0.000027
    37  H    0.000005  -0.000337   0.000433   0.000063  -0.000134   0.000025
    38  H    0.007708  -0.022930   0.092731   0.003075  -0.082304  -0.003042
    39  H    0.002141   0.017287   0.027799   0.000560  -0.024256   0.003463
    40  H   -0.004415  -0.023918   0.048289   0.003469   0.003939   0.000552
              25         26         27         28         29         30
     1  C   -0.004172   0.034489  -0.000523  -0.159751   0.090287   0.052830
     2  C    0.000852  -0.016685   0.000004   0.014173  -0.000037  -0.003751
     3  C    0.000001   0.004099  -0.000003  -0.000946  -0.007314  -0.000399
     4  H   -0.000003  -0.000504   0.000000  -0.000167   0.000464   0.000002
     5  H    0.000003   0.000319   0.000000  -0.000051  -0.000568   0.000029
     6  H    0.000002  -0.000257   0.000001   0.000261   0.000341   0.000089
     7  C   -0.000323  -0.028109   0.000010  -0.001338   0.035572   0.002361
     8  H   -0.000577   0.004254   0.000014   0.000048  -0.015033   0.000258
     9  H    0.000047   0.004553  -0.000005  -0.000780  -0.004439   0.000774
    10  H   -0.000005  -0.003102   0.000001   0.000201   0.003782   0.000164
    11  C    0.005131   0.240786   0.000186   0.065290  -0.362331  -0.042310
    12  O   -0.000050   0.016663  -0.000038  -0.017303   0.021693  -0.009832
    13  N   -0.001664  -0.223122   0.000070   0.074530   0.244588  -0.071287
    14  H   -0.000544  -0.005777   0.000020  -0.001354  -0.001767  -0.001765
    15  H    0.001571  -0.002335   0.000005   0.004471  -0.011569  -0.003488
    16  Cu  -0.017926   0.661094  -0.008303  -0.215692  -0.934314   0.356113
    17  H   -0.006511   0.091007  -0.012540  -0.035965  -0.197674   0.003682
    18  H   -0.000058  -0.115120  -0.034026  -0.001675   0.040024  -0.001866
    19  H   -0.000178  -0.007526  -0.032198  -0.014236  -0.053772   0.000354
    20  C    0.018998   0.923318   0.438394  -0.109874  -0.134484   0.009486
    21  C   -0.088851  -4.343543  -0.108744   0.066663   0.438345  -0.021561
    22  H   -0.000256  -0.057777   0.004681  -0.010087  -0.037181   0.002141
    23  C   -0.000236  -0.755524   0.019656   0.172027   0.776703  -0.030269
    24  H    0.001749   0.073749   0.003377   0.008522  -0.019523  -0.000603
    25  O    7.761753   0.147450   0.000950  -0.013486   0.223990  -0.075357
    26  C    0.147450  17.630123  -0.003907  -1.613940  -6.555686   0.171786
    27  H    0.000950  -0.003907   0.537869   0.016016   0.013129   0.000012
    28  N   -0.013486  -1.613940   0.016016   7.181130   0.978124  -0.081953
    29  C    0.223990  -6.555686   0.013129   0.978124  11.160669   0.091063
    30  O   -0.075357   0.171786   0.000012  -0.081953   0.091063   7.883215
    31  H    0.234939  -0.163067  -0.000149   0.006869   0.156420  -0.015104
    32  H   -0.002637   0.035341  -0.003265  -0.008572  -0.000963  -0.000536
    33  Cl  -0.000596   0.272362  -0.000286  -0.079185  -0.319355   0.004024
    34  H    0.000110   0.005514  -0.000002   0.000500  -0.005913   0.000435
    35  H   -0.000004   0.012539   0.000025   0.000893  -0.006023  -0.001546
    36  O   -0.000023  -0.010886  -0.000003  -0.001146   0.013575   0.000327
    37  H    0.000063   0.002981  -0.000003   0.000216  -0.005221   0.000209
    38  H   -0.009300   0.453910  -0.007409  -0.049165  -0.158134  -0.004618
    39  H    0.000826   0.094671   0.002601   0.360964  -0.117548   0.004363
    40  H    0.000462  -0.013826  -0.000985   0.361367  -0.039481   0.002807
              31         32         33         34         35         36
     1  C    0.001941   0.000606  -0.462291  -0.136186   0.347299   0.037864
     2  C   -0.001106  -0.000053  -0.019340   0.586244  -0.003152  -0.035475
     3  C   -0.000336   0.000000   0.012902  -0.065218  -0.088893   0.045446
     4  H    0.000005   0.000000  -0.002674  -0.012685  -0.018191   0.003065
     5  H   -0.000019   0.000000   0.000137  -0.011500   0.002815   0.001632
     6  H   -0.000012   0.000000   0.001099   0.010112   0.002351  -0.014662
     7  C    0.001653   0.000006  -0.013723  -0.071456   0.004295  -0.024895
     8  H   -0.000968  -0.000016   0.002860  -0.009917  -0.000299   0.001673
     9  H   -0.000164   0.000005   0.000507   0.009980   0.002678   0.004658
    10  H    0.000141  -0.000001  -0.000885  -0.003372  -0.005175   0.000251
    11  C   -0.006076  -0.000582   0.587929  -0.036358  -0.010539   0.250504
    12  O    0.000599   0.000087  -0.043536  -0.000736  -0.006946  -0.107302
    13  N    0.002590   0.000101   0.026953  -0.052482  -0.022099  -0.011299
    14  H   -0.000367  -0.000001   0.045557  -0.008551  -0.009229  -0.000200
    15  H   -0.001496  -0.000003   0.005565   0.001685   0.008789  -0.003677
    16  Cu  -0.001925   0.001930  -0.366065   0.036972   0.005997   0.000687
    17  H   -0.000621  -0.012855   0.003893   0.000045   0.000199  -0.000045
    18  H    0.000864   0.006385  -0.003204  -0.000007   0.000233   0.000012
    19  H   -0.000869   0.001604   0.000142  -0.000011  -0.000078  -0.000003
    20  C   -0.007895   0.008603  -0.008459  -0.000081  -0.000253   0.000093
    21  C    0.008968  -0.082442  -0.009619  -0.000253   0.000747  -0.000630
    22  H    0.000458  -0.028996   0.000636   0.000015   0.000067  -0.000049
    23  C    0.014856   0.403983  -0.004059  -0.000035   0.000439   0.000005
    24  H   -0.007899  -0.022201  -0.000315  -0.000020  -0.000083   0.000027
    25  O    0.234939  -0.002637  -0.000596   0.000110  -0.000004  -0.000023
    26  C   -0.163067   0.035341   0.272362   0.005514   0.012539  -0.010886
    27  H   -0.000149  -0.003265  -0.000286  -0.000002   0.000025  -0.000003
    28  N    0.006869  -0.008572  -0.079185   0.000500   0.000893  -0.001146
    29  C    0.156420  -0.000963  -0.319355  -0.005913  -0.006023   0.013575
    30  O   -0.015104  -0.000536   0.004024   0.000435  -0.001546   0.000327
    31  H    0.400148   0.000591  -0.001709   0.000005   0.000062   0.000077
    32  H    0.000591   0.531989  -0.000169  -0.000001   0.000000   0.000001
    33  Cl  -0.001709  -0.000169  17.971791  -0.002568   0.041220  -0.006642
    34  H    0.000005  -0.000001  -0.002568   0.543394   0.006460   0.000493
    35  H    0.000062   0.000000   0.041220   0.006460   0.491484  -0.022809
    36  O    0.000077   0.000001  -0.006642   0.000493  -0.022809   7.803342
    37  H   -0.000029  -0.000013   0.003997  -0.001002   0.003887   0.240210
    38  H    0.003282   0.001371   0.006564   0.000036  -0.000270  -0.000129
    39  H   -0.001793  -0.001603   0.037512   0.000194  -0.004226   0.000203
    40  H   -0.000526  -0.001351   0.057942   0.000443  -0.000010  -0.000713
              37         38         39         40
     1  C   -0.146995   0.003126   0.001501  -0.063852
     2  C    0.020201   0.000161   0.001549   0.004719
     3  C   -0.006107   0.000055  -0.000169   0.000654
     4  H    0.000452  -0.000002   0.000181  -0.000005
     5  H   -0.000406   0.000020   0.000003   0.000030
     6  H   -0.001207  -0.000057  -0.000048  -0.000038
     7  C   -0.001572  -0.000484   0.001114  -0.003102
     8  H    0.001373  -0.001070   0.000130   0.000048
     9  H   -0.004127   0.000606  -0.000077   0.000179
    10  H    0.000046  -0.000055   0.000058  -0.000092
    11  C    0.139569   0.004063  -0.004590   0.078710
    12  O   -0.007864   0.004782   0.001155  -0.010772
    13  N    0.009310  -0.001993  -0.018452   0.006818
    14  H   -0.000096   0.001375   0.000177  -0.002660
    15  H    0.000783   0.000077  -0.000363   0.002855
    16  Cu  -0.012601   0.032115  -0.069640  -0.082114
    17  H    0.000050   0.014164  -0.002326   0.003786
    18  H   -0.000012   0.005316  -0.020327  -0.002680
    19  H    0.000005   0.007708   0.002141  -0.004415
    20  C   -0.000337  -0.022930   0.017287  -0.023918
    21  C    0.000433   0.092731   0.027799   0.048289
    22  H    0.000063   0.003075   0.000560   0.003469
    23  C   -0.000134  -0.082304  -0.024256   0.003939
    24  H    0.000025  -0.003042   0.003463   0.000552
    25  O    0.000063  -0.009300   0.000826   0.000462
    26  C    0.002981   0.453910   0.094671  -0.013826
    27  H   -0.000003  -0.007409   0.002601  -0.000985
    28  N    0.000216  -0.049165   0.360964   0.361367
    29  C   -0.005221  -0.158134  -0.117548  -0.039481
    30  O    0.000209  -0.004618   0.004363   0.002807
    31  H   -0.000029   0.003282  -0.001793  -0.000526
    32  H   -0.000013   0.001371  -0.001603  -0.001351
    33  Cl   0.003997   0.006564   0.037512   0.057942
    34  H   -0.001002   0.000036   0.000194   0.000443
    35  H    0.003887  -0.000270  -0.004226  -0.000010
    36  O    0.240210  -0.000129   0.000203  -0.000713
    37  H    0.396426  -0.000095   0.000199   0.001492
    38  H   -0.000095   0.401836  -0.001761  -0.006831
    39  H    0.000199  -0.001761   0.408358  -0.017127
    40  H    0.001492  -0.006831  -0.017127   0.363930
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.279249   0.054754   0.019260  -0.001302   0.000637   0.000066
     2  C    0.054754  -0.008969  -0.007106  -0.001117   0.000450   0.000419
     3  C    0.019260  -0.007106  -0.001898   0.001056  -0.000671  -0.000209
     4  H   -0.001302  -0.001117   0.001056   0.000240  -0.000221  -0.000008
     5  H    0.000637   0.000450  -0.000671  -0.000221   0.000359   0.000055
     6  H    0.000066   0.000419  -0.000209  -0.000008   0.000055  -0.000058
     7  C   -0.026260   0.008398   0.003038  -0.000340   0.000182   0.000085
     8  H    0.003791  -0.002052  -0.000056   0.000107  -0.000077  -0.000014
     9  H    0.000644  -0.000836   0.000247   0.000038  -0.000047   0.000031
    10  H   -0.000365   0.000153   0.000119   0.000030  -0.000057  -0.000020
    11  C    0.234349  -0.041738  -0.014420   0.001814  -0.000523  -0.000440
    12  O   -0.014992   0.001405   0.000518   0.000030   0.000007   0.000003
    13  N    0.053305  -0.007768  -0.001801   0.000422  -0.000207  -0.000120
    14  H    0.006275  -0.001151  -0.000367   0.000098  -0.000025  -0.000007
    15  H   -0.003066  -0.000456   0.000503   0.000030  -0.000040   0.000018
    16  Cu  -0.039870   0.005676   0.002292  -0.000500   0.000081   0.000092
    17  H   -0.000001  -0.000010   0.000001   0.000000   0.000000   0.000000
    18  H   -0.000228   0.000022   0.000000   0.000000   0.000000   0.000000
    19  H   -0.000047   0.000003   0.000000   0.000000   0.000000   0.000000
    20  C   -0.000003   0.000012  -0.000001   0.000000   0.000000   0.000000
    21  C    0.001941  -0.000060  -0.000015  -0.000001   0.000001   0.000000
    22  H    0.000066  -0.000007   0.000000   0.000000   0.000000   0.000000
    23  C   -0.000654   0.000055   0.000004   0.000000   0.000000   0.000000
    24  H    0.000108  -0.000013  -0.000001   0.000000   0.000000   0.000000
    25  O   -0.000735   0.000030   0.000007   0.000001   0.000000   0.000000
    26  C   -0.015349   0.000719   0.000209   0.000008  -0.000002   0.000007
    27  H    0.000008  -0.000002   0.000000   0.000000   0.000000   0.000000
    28  N    0.020519  -0.001201  -0.000129  -0.000008   0.000000  -0.000002
    29  C    0.008487   0.000890  -0.000348  -0.000075   0.000023  -0.000012
    30  O   -0.011088   0.000613   0.000212   0.000023  -0.000007   0.000003
    31  H   -0.000030   0.000037   0.000001   0.000000   0.000000   0.000000
    32  H   -0.000029   0.000004   0.000000   0.000000   0.000000   0.000000
    33  Cl  -0.012167  -0.002860   0.000862   0.000429  -0.000056  -0.000001
    34  H   -0.000586   0.000826   0.000173  -0.000128   0.000085   0.000020
    35  H   -0.005345   0.003907  -0.000392  -0.000703   0.000272   0.000088
    36  O   -0.005361   0.000711   0.000089  -0.000032   0.000015   0.000014
    37  H    0.006053  -0.001199  -0.000248   0.000073  -0.000036  -0.000013
    38  H   -0.000693  -0.000011   0.000019   0.000003  -0.000001   0.000000
    39  H    0.001771  -0.000257  -0.000001   0.000002  -0.000001   0.000001
    40  H    0.003242  -0.000361  -0.000038   0.000007  -0.000002   0.000001
               7          8          9         10         11         12
     1  C   -0.026260   0.003791   0.000644  -0.000365   0.234349  -0.014992
     2  C    0.008398  -0.002052  -0.000836   0.000153  -0.041738   0.001405
     3  C    0.003038  -0.000056   0.000247   0.000119  -0.014420   0.000518
     4  H   -0.000340   0.000107   0.000038   0.000030   0.001814   0.000030
     5  H    0.000182  -0.000077  -0.000047  -0.000057  -0.000523   0.000007
     6  H    0.000085  -0.000014   0.000031  -0.000020  -0.000440   0.000003
     7  C   -0.005306   0.000478   0.000226  -0.000328   0.020844  -0.000846
     8  H    0.000478   0.000003   0.000072   0.000079  -0.002397   0.000172
     9  H    0.000226   0.000072  -0.000166   0.000082  -0.000297   0.000073
    10  H   -0.000328   0.000079   0.000082   0.000024   0.000095   0.000007
    11  C    0.020844  -0.002397  -0.000297   0.000095  -0.214242   0.016689
    12  O   -0.000846   0.000172   0.000073   0.000007   0.016689   0.002066
    13  N    0.004277  -0.000681   0.000342   0.000009  -0.053344  -0.001901
    14  H    0.000505  -0.000045   0.000022  -0.000006  -0.004900   0.000260
    15  H    0.000009   0.000341  -0.000110   0.000126   0.001187   0.000380
    16  Cu  -0.004597   0.000289  -0.000110   0.000090   0.041263  -0.003703
    17  H    0.000001   0.000002   0.000000   0.000000   0.000002   0.000028
    18  H   -0.000003   0.000001   0.000001   0.000000   0.000221  -0.000047
    19  H   -0.000001   0.000001   0.000000   0.000000   0.000057  -0.000025
    20  C    0.000002  -0.000001   0.000001   0.000000  -0.000048  -0.000017
    21  C    0.000033  -0.000058   0.000004  -0.000003  -0.001810   0.000013
    22  H    0.000003  -0.000002   0.000000   0.000000  -0.000080   0.000017
    23  C   -0.000018   0.000018  -0.000001   0.000001   0.000676  -0.000063
    24  H    0.000009  -0.000001  -0.000001   0.000000  -0.000152  -0.000011
    25  O   -0.000022   0.000038  -0.000001   0.000005   0.000608   0.000032
    26  C   -0.000339   0.000409  -0.000042  -0.000004   0.014854  -0.000808
    27  H    0.000000   0.000000   0.000000   0.000000  -0.000013   0.000012
    28  N    0.000392  -0.000198  -0.000029   0.000000  -0.020227  -0.000194
    29  C    0.000321  -0.000539   0.000037  -0.000045  -0.007233  -0.001108
    30  O   -0.000355   0.000301  -0.000018   0.000041   0.008583   0.001473
    31  H   -0.000027  -0.000017   0.000006   0.000000   0.000115   0.000014
    32  H   -0.000001   0.000000   0.000000   0.000000   0.000040  -0.000008
    33  Cl  -0.000057   0.000280   0.000025   0.000035   0.015339   0.003717
    34  H   -0.000328  -0.000040  -0.000096  -0.000032   0.001485  -0.000054
    35  H   -0.000170  -0.000214  -0.000190  -0.000034   0.002216  -0.000890
    36  O   -0.000445   0.000023   0.000062   0.000011   0.005470  -0.000500
    37  H    0.000456  -0.000040  -0.000025   0.000016  -0.005588   0.000487
    38  H   -0.000026   0.000031   0.000006  -0.000001   0.000801   0.000010
    39  H    0.000029  -0.000006  -0.000004   0.000001  -0.001402   0.000250
    40  H    0.000108  -0.000017  -0.000010   0.000002  -0.003645   0.000351
              13         14         15         16         17         18
     1  C    0.053305   0.006275  -0.003066  -0.039870  -0.000001  -0.000228
     2  C   -0.007768  -0.001151  -0.000456   0.005676  -0.000010   0.000022
     3  C   -0.001801  -0.000367   0.000503   0.002292   0.000001   0.000000
     4  H    0.000422   0.000098   0.000030  -0.000500   0.000000   0.000000
     5  H   -0.000207  -0.000025  -0.000040   0.000081   0.000000   0.000000
     6  H   -0.000120  -0.000007   0.000018   0.000092   0.000000   0.000000
     7  C    0.004277   0.000505   0.000009  -0.004597   0.000001  -0.000003
     8  H   -0.000681  -0.000045   0.000341   0.000289   0.000002   0.000001
     9  H    0.000342   0.000022  -0.000110  -0.000110   0.000000   0.000001
    10  H    0.000009  -0.000006   0.000126   0.000090   0.000000   0.000000
    11  C   -0.053344  -0.004900   0.001187   0.041263   0.000002   0.000221
    12  O   -0.001901   0.000260   0.000380  -0.003703   0.000028  -0.000047
    13  N    0.090978  -0.004061   0.001775   0.007645  -0.000047  -0.000015
    14  H   -0.004061  -0.003561   0.000545   0.001588   0.000008   0.000001
    15  H    0.001775   0.000545  -0.002208  -0.000277   0.000003   0.000000
    16  Cu   0.007645   0.001588  -0.000277   0.816019   0.000241  -0.001571
    17  H   -0.000047   0.000008   0.000003   0.000241   0.000049   0.000036
    18  H   -0.000015   0.000001   0.000000  -0.001571   0.000036  -0.000832
    19  H    0.000014   0.000000  -0.000005  -0.000403   0.000060  -0.000122
    20  C   -0.000124  -0.000021   0.000005  -0.001923  -0.000183  -0.000583
    21  C   -0.000329  -0.000123   0.000049  -0.000958  -0.001986   0.000578
    22  H   -0.000008   0.000000   0.000004   0.000116  -0.000073   0.000074
    23  C    0.000186   0.000028  -0.000034   0.001150   0.000662   0.000079
    24  H   -0.000005  -0.000004  -0.000014   0.000267   0.000007   0.000048
    25  O    0.000064   0.000050  -0.000002   0.000872   0.000188  -0.000027
    26  C    0.005091   0.000868  -0.001058   0.001585   0.003863  -0.000945
    27  H   -0.000006   0.000002   0.000002   0.000464   0.000085   0.000337
    28  N    0.000088  -0.000909   0.000023  -0.004103  -0.000959   0.001956
    29  C    0.000558  -0.000914   0.000359  -0.001527  -0.002645   0.000501
    30  O   -0.004049   0.000675   0.000255  -0.020476   0.000241  -0.000033
    31  H   -0.000046  -0.000006   0.000072  -0.000564  -0.000042   0.000002
    32  H    0.000008  -0.000001  -0.000002  -0.000307  -0.000073  -0.000228
    33  Cl  -0.014064   0.001679   0.000399  -0.047516   0.000312  -0.000090
    34  H    0.000032   0.000138  -0.000350  -0.001132  -0.000001   0.000001
    35  H    0.004232   0.000087  -0.000722   0.001925  -0.000016   0.000008
    36  O    0.000230   0.000021   0.000079  -0.000760   0.000000  -0.000002
    37  H   -0.000575  -0.000033   0.000024   0.000576   0.000000   0.000005
    38  H   -0.000158   0.000030  -0.000007  -0.000909   0.000232  -0.000169
    39  H   -0.000165  -0.000015  -0.000027   0.003939  -0.000006   0.000735
    40  H   -0.000619  -0.000049  -0.000021   0.003225  -0.000081   0.000386
              19         20         21         22         23         24
     1  C   -0.000047  -0.000003   0.001941   0.000066  -0.000654   0.000108
     2  C    0.000003   0.000012  -0.000060  -0.000007   0.000055  -0.000013
     3  C    0.000000  -0.000001  -0.000015   0.000000   0.000004  -0.000001
     4  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
     5  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  C   -0.000001   0.000002   0.000033   0.000003  -0.000018   0.000009
     8  H    0.000001  -0.000001  -0.000058  -0.000002   0.000018  -0.000001
     9  H    0.000000   0.000001   0.000004   0.000000  -0.000001  -0.000001
    10  H    0.000000   0.000000  -0.000003   0.000000   0.000001   0.000000
    11  C    0.000057  -0.000048  -0.001810  -0.000080   0.000676  -0.000152
    12  O   -0.000025  -0.000017   0.000013   0.000017  -0.000063  -0.000011
    13  N    0.000014  -0.000124  -0.000329  -0.000008   0.000186  -0.000005
    14  H    0.000000  -0.000021  -0.000123   0.000000   0.000028  -0.000004
    15  H   -0.000005   0.000005   0.000049   0.000004  -0.000034  -0.000014
    16  Cu  -0.000403  -0.001923  -0.000958   0.000116   0.001150   0.000267
    17  H    0.000060  -0.000183  -0.001986  -0.000073   0.000662   0.000007
    18  H   -0.000122  -0.000583   0.000578   0.000074   0.000079   0.000048
    19  H   -0.000101  -0.000528   0.001787   0.000075  -0.000469  -0.000059
    20  C   -0.000528  -0.002548   0.006191   0.000353   0.000352  -0.000107
    21  C    0.001787   0.006191  -0.008471  -0.001224   0.001100   0.001960
    22  H    0.000075   0.000353  -0.001224  -0.000160   0.000561   0.000092
    23  C   -0.000469   0.000352   0.001100   0.000561  -0.002517  -0.000498
    24  H   -0.000059  -0.000107   0.001960   0.000092  -0.000498  -0.000614
    25  O   -0.000024  -0.000049  -0.000704   0.000070  -0.000437  -0.000095
    26  C   -0.001047  -0.007451   0.018152   0.001016  -0.003686  -0.002844
    27  H   -0.000102  -0.000059  -0.001705  -0.000003   0.000498  -0.000078
    28  N    0.000312   0.002066  -0.006513  -0.000369   0.002498  -0.000102
    29  C    0.000494   0.005244  -0.002682  -0.000574   0.001080   0.002199
    30  O   -0.000087  -0.000174  -0.000781   0.000058  -0.000063  -0.000141
    31  H    0.000008   0.000071  -0.000319  -0.000024   0.000057   0.000144
    32  H   -0.000020  -0.000204   0.001118   0.000114  -0.000679   0.000241
    33  Cl  -0.000023  -0.000168  -0.001605   0.000000   0.000089  -0.000029
    34  H    0.000000   0.000002   0.000016   0.000000  -0.000003   0.000001
    35  H    0.000004   0.000021   0.000107  -0.000001  -0.000027   0.000005
    36  O   -0.000003   0.000001   0.000009   0.000002  -0.000003   0.000000
    37  H    0.000001   0.000003  -0.000047  -0.000003   0.000023  -0.000005
    38  H   -0.000102  -0.000824   0.000326   0.000125  -0.000120  -0.000131
    39  H    0.000060   0.000504  -0.000785  -0.000058   0.000148  -0.000087
    40  H    0.000154   0.000596  -0.001719  -0.000128   0.000366  -0.000053
              25         26         27         28         29         30
     1  C   -0.000735  -0.015349   0.000008   0.020519   0.008487  -0.011088
     2  C    0.000030   0.000719  -0.000002  -0.001201   0.000890   0.000613
     3  C    0.000007   0.000209   0.000000  -0.000129  -0.000348   0.000212
     4  H    0.000001   0.000008   0.000000  -0.000008  -0.000075   0.000023
     5  H    0.000000  -0.000002   0.000000   0.000000   0.000023  -0.000007
     6  H    0.000000   0.000007   0.000000  -0.000002  -0.000012   0.000003
     7  C   -0.000022  -0.000339   0.000000   0.000392   0.000321  -0.000355
     8  H    0.000038   0.000409   0.000000  -0.000198  -0.000539   0.000301
     9  H   -0.000001  -0.000042   0.000000  -0.000029   0.000037  -0.000018
    10  H    0.000005  -0.000004   0.000000   0.000000  -0.000045   0.000041
    11  C    0.000608   0.014854  -0.000013  -0.020227  -0.007233   0.008583
    12  O    0.000032  -0.000808   0.000012  -0.000194  -0.001108   0.001473
    13  N    0.000064   0.005091  -0.000006   0.000088   0.000558  -0.004049
    14  H    0.000050   0.000868   0.000002  -0.000909  -0.000914   0.000675
    15  H   -0.000002  -0.001058   0.000002   0.000023   0.000359   0.000255
    16  Cu   0.000872   0.001585   0.000464  -0.004103  -0.001527  -0.020476
    17  H    0.000188   0.003863   0.000085  -0.000959  -0.002645   0.000241
    18  H   -0.000027  -0.000945   0.000337   0.001956   0.000501  -0.000033
    19  H   -0.000024  -0.001047  -0.000102   0.000312   0.000494  -0.000087
    20  C   -0.000049  -0.007451  -0.000059   0.002066   0.005244  -0.000174
    21  C   -0.000704   0.018152  -0.001705  -0.006513  -0.002682  -0.000781
    22  H    0.000070   0.001016  -0.000003  -0.000369  -0.000574   0.000058
    23  C   -0.000437  -0.003686   0.000498   0.002498   0.001080  -0.000063
    24  H   -0.000095  -0.002844  -0.000078  -0.000102   0.002199  -0.000141
    25  O    0.002670  -0.000036   0.000032  -0.000123  -0.002932   0.000282
    26  C   -0.000036   0.000970   0.000687   0.006502  -0.030140  -0.006648
    27  H    0.000032   0.000687   0.000651  -0.000129  -0.000270   0.000072
    28  N   -0.000123   0.006502  -0.000129   0.102513   0.014933  -0.010328
    29  C   -0.002932  -0.030140  -0.000270   0.014933   0.040056  -0.002678
    30  O    0.000282  -0.006648   0.000072  -0.010328  -0.002678   0.066891
    31  H    0.000468   0.000627   0.000004  -0.000023  -0.000650   0.000322
    32  H   -0.000060  -0.000522  -0.000099   0.000325   0.000456  -0.000050
    33  Cl   0.000229   0.007357   0.000091  -0.025080  -0.015225   0.005656
    34  H   -0.000008  -0.000075   0.000000   0.000039   0.000193  -0.000150
    35  H   -0.000058  -0.000953  -0.000005   0.001192   0.001803  -0.001092
    36  O    0.000001  -0.000298   0.000001   0.000199   0.000096   0.000033
    37  H    0.000010   0.000212   0.000000  -0.000347  -0.000052   0.000109
    38  H    0.000040   0.001001   0.000111   0.000225  -0.001562   0.000154
    39  H    0.000115   0.003210  -0.000160  -0.006770  -0.001230   0.000403
    40  H    0.000096   0.005097  -0.000087  -0.005875  -0.001343   0.000385
              31         32         33         34         35         36
     1  C   -0.000030  -0.000029  -0.012167  -0.000586  -0.005345  -0.005361
     2  C    0.000037   0.000004  -0.002860   0.000826   0.003907   0.000711
     3  C    0.000001   0.000000   0.000862   0.000173  -0.000392   0.000089
     4  H    0.000000   0.000000   0.000429  -0.000128  -0.000703  -0.000032
     5  H    0.000000   0.000000  -0.000056   0.000085   0.000272   0.000015
     6  H    0.000000   0.000000  -0.000001   0.000020   0.000088   0.000014
     7  C   -0.000027  -0.000001  -0.000057  -0.000328  -0.000170  -0.000445
     8  H   -0.000017   0.000000   0.000280  -0.000040  -0.000214   0.000023
     9  H    0.000006   0.000000   0.000025  -0.000096  -0.000190   0.000062
    10  H    0.000000   0.000000   0.000035  -0.000032  -0.000034   0.000011
    11  C    0.000115   0.000040   0.015339   0.001485   0.002216   0.005470
    12  O    0.000014  -0.000008   0.003717  -0.000054  -0.000890  -0.000500
    13  N   -0.000046   0.000008  -0.014064   0.000032   0.004232   0.000230
    14  H   -0.000006  -0.000001   0.001679   0.000138   0.000087   0.000021
    15  H    0.000072  -0.000002   0.000399  -0.000350  -0.000722   0.000079
    16  Cu  -0.000564  -0.000307  -0.047516  -0.001132   0.001925  -0.000760
    17  H   -0.000042  -0.000073   0.000312  -0.000001  -0.000016   0.000000
    18  H    0.000002  -0.000228  -0.000090   0.000001   0.000008  -0.000002
    19  H    0.000008  -0.000020  -0.000023   0.000000   0.000004  -0.000003
    20  C    0.000071  -0.000204  -0.000168   0.000002   0.000021   0.000001
    21  C   -0.000319   0.001118  -0.001605   0.000016   0.000107   0.000009
    22  H   -0.000024   0.000114   0.000000   0.000000  -0.000001   0.000002
    23  C    0.000057  -0.000679   0.000089  -0.000003  -0.000027  -0.000003
    24  H    0.000144   0.000241  -0.000029   0.000001   0.000005   0.000000
    25  O    0.000468  -0.000060   0.000229  -0.000008  -0.000058   0.000001
    26  C    0.000627  -0.000522   0.007357  -0.000075  -0.000953  -0.000298
    27  H    0.000004  -0.000099   0.000091   0.000000  -0.000005   0.000001
    28  N   -0.000023   0.000325  -0.025080   0.000039   0.001192   0.000199
    29  C   -0.000650   0.000456  -0.015225   0.000193   0.001803   0.000096
    30  O    0.000322  -0.000050   0.005656  -0.000150  -0.001092   0.000033
    31  H   -0.000350  -0.000008  -0.000028  -0.000001   0.000003   0.000002
    32  H   -0.000008   0.000156  -0.000028   0.000000   0.000002   0.000000
    33  Cl  -0.000028  -0.000028   0.158820  -0.000359  -0.007267   0.000028
    34  H   -0.000001   0.000000  -0.000359  -0.000018   0.000019   0.000010
    35  H    0.000003   0.000002  -0.007267   0.000019   0.002229  -0.000108
    36  O    0.000002   0.000000   0.000028   0.000010  -0.000108  -0.000018
    37  H    0.000003   0.000001   0.000262   0.000003  -0.000028   0.000388
    38  H    0.000035  -0.000174   0.000865  -0.000004  -0.000068  -0.000018
    39  H    0.000008   0.000150   0.001198  -0.000009  -0.000041   0.000023
    40  H   -0.000002   0.000114   0.000801   0.000000  -0.000013   0.000074
              37         38         39         40
     1  C    0.006053  -0.000693   0.001771   0.003242
     2  C   -0.001199  -0.000011  -0.000257  -0.000361
     3  C   -0.000248   0.000019  -0.000001  -0.000038
     4  H    0.000073   0.000003   0.000002   0.000007
     5  H   -0.000036  -0.000001  -0.000001  -0.000002
     6  H   -0.000013   0.000000   0.000001   0.000001
     7  C    0.000456  -0.000026   0.000029   0.000108
     8  H   -0.000040   0.000031  -0.000006  -0.000017
     9  H   -0.000025   0.000006  -0.000004  -0.000010
    10  H    0.000016  -0.000001   0.000001   0.000002
    11  C   -0.005588   0.000801  -0.001402  -0.003645
    12  O    0.000487   0.000010   0.000250   0.000351
    13  N   -0.000575  -0.000158  -0.000165  -0.000619
    14  H   -0.000033   0.000030  -0.000015  -0.000049
    15  H    0.000024  -0.000007  -0.000027  -0.000021
    16  Cu   0.000576  -0.000909   0.003939   0.003225
    17  H    0.000000   0.000232  -0.000006  -0.000081
    18  H    0.000005  -0.000169   0.000735   0.000386
    19  H    0.000001  -0.000102   0.000060   0.000154
    20  C    0.000003  -0.000824   0.000504   0.000596
    21  C   -0.000047   0.000326  -0.000785  -0.001719
    22  H   -0.000003   0.000125  -0.000058  -0.000128
    23  C    0.000023  -0.000120   0.000148   0.000366
    24  H   -0.000005  -0.000131  -0.000087  -0.000053
    25  O    0.000010   0.000040   0.000115   0.000096
    26  C    0.000212   0.001001   0.003210   0.005097
    27  H    0.000000   0.000111  -0.000160  -0.000087
    28  N   -0.000347   0.000225  -0.006770  -0.005875
    29  C   -0.000052  -0.001562  -0.001230  -0.001343
    30  O    0.000109   0.000154   0.000403   0.000385
    31  H    0.000003   0.000035   0.000008  -0.000002
    32  H    0.000001  -0.000174   0.000150   0.000114
    33  Cl   0.000262   0.000865   0.001198   0.000801
    34  H    0.000003  -0.000004  -0.000009   0.000000
    35  H   -0.000028  -0.000068  -0.000041  -0.000013
    36  O    0.000388  -0.000018   0.000023   0.000074
    37  H   -0.000496   0.000027  -0.000025  -0.000101
    38  H    0.000027  -0.000137   0.000231   0.000398
    39  H   -0.000025   0.000231  -0.004189  -0.000539
    40  H   -0.000101   0.000398  -0.000539  -0.004171
 Mulliken charges and spin densities:
               1          2
     1  C   -0.936557  -0.002146
     2  C    0.464447   0.001914
     3  C   -0.761352   0.000908
     4  H    0.151360  -0.000023
     5  H    0.166278   0.000194
     6  H    0.172932  -0.000001
     7  C   -0.620481  -0.000077
     8  H    0.124827  -0.000019
     9  H    0.173120  -0.000061
    10  H    0.191526   0.000034
    11  C    0.304029  -0.005792
    12  O   -0.287637   0.002848
    13  N    0.205032   0.079165
    14  H    0.305934  -0.003318
    15  H    0.316546  -0.002210
    16  Cu  -0.000573   0.758189
    17  H    0.241855  -0.000101
    18  H    0.144268   0.000094
    19  H    0.181301  -0.000138
    20  C   -0.704571   0.000409
    21  C    0.385833   0.001487
    22  H    0.162089   0.000032
    23  C   -0.621741   0.000358
    24  H    0.158615   0.000037
    25  O   -0.176141   0.000596
    26  C   -0.960317   0.000198
    27  H    0.175369   0.000341
    28  N    0.104403   0.070164
    29  C    0.699563   0.003947
    30  O   -0.220279   0.028569
    31  H    0.377660  -0.000138
    32  H    0.173658   0.000236
    33  Cl  -0.738915   0.071846
    34  H    0.215716  -0.000328
    35  H    0.267349  -0.000215
    36  O   -0.163556   0.000041
    37  H    0.365830  -0.000126
    38  H    0.313276  -0.000442
    39  H    0.317300  -0.002999
    40  H    0.332004  -0.003472
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.669209  -0.002361
     2  C    0.680163   0.001586
     3  C   -0.270781   0.001078
     7  C   -0.131008  -0.000123
    11  C    0.304029  -0.005792
    12  O   -0.287637   0.002848
    13  N    0.827512   0.073637
    16  Cu  -0.000573   0.758189
    20  C   -0.203633   0.000705
    21  C    0.627688   0.001387
    23  C   -0.127379   0.000662
    25  O    0.201519   0.000458
    26  C   -0.647040  -0.000244
    28  N    0.753707   0.063694
    29  C    0.699563   0.003947
    30  O   -0.220279   0.028569
    33  Cl  -0.738915   0.071846
    36  O    0.202274  -0.000085
 APT charges:
               1
     1  C    0.232152
     2  C    0.188149
     3  C    0.047386
     4  H   -0.024783
     5  H   -0.022209
     6  H    0.011600
     7  C    0.023896
     8  H   -0.028017
     9  H   -0.005159
    10  H   -0.007341
    11  C    1.570383
    12  O   -1.186379
    13  N   -0.697124
    14  H    0.255342
    15  H    0.248187
    16  Cu   1.826570
    17  H   -0.056344
    18  H   -0.022414
    19  H   -0.014152
    20  C    0.037539
    21  C    0.169266
    22  H   -0.018432
    23  C    0.038205
    24  H    0.021009
    25  O   -0.976666
    26  C    0.240825
    27  H   -0.008752
    28  N   -0.694204
    29  C    1.636331
    30  O   -1.247538
    31  H    0.432808
    32  H   -0.020699
    33  Cl  -0.915897
    34  H   -0.059046
    35  H    0.028954
    36  O   -0.957413
    37  H    0.416799
    38  H    0.027571
    39  H    0.250820
    40  H    0.258781
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.261105
     2  C    0.129102
     3  C    0.011994
     7  C   -0.016622
    11  C    1.570383
    12  O   -1.186379
    13  N   -0.193595
    16  Cu   1.826570
    20  C   -0.007779
    21  C    0.112922
    23  C    0.020082
    25  O   -0.543858
    26  C    0.268396
    28  N   -0.184603
    29  C    1.636331
    30  O   -1.247538
    33  Cl  -0.915897
    36  O   -0.540614
 Electronic spatial extent (au):  <R**2>=           7071.0443
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              2.3403    Y=             -8.1854    Z=              1.0921  Tot=              8.5831
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -72.7185   YY=           -131.6456   ZZ=           -103.2603
   XY=              5.1150   XZ=             -1.4106   YZ=             -5.6615
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             29.8230   YY=            -29.1042   ZZ=             -0.7189
   XY=              5.1150   XZ=             -1.4106   YZ=             -5.6615
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             28.6979  YYY=            -95.3837  ZZZ=             -7.6598  XYY=             22.9524
  XXY=              0.6102  XXZ=             16.8471  XZZ=            -15.6783  YZZ=            -13.3413
  YYZ=             14.5697  XYZ=            -11.4256
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -6174.5336 YYYY=          -1869.7499 ZZZZ=           -559.6652 XXXY=             56.5906
 XXXZ=            -56.2603 YYYX=            -14.4696 YYYZ=            -97.6868 ZZZX=            100.2345
 ZZZY=             10.4956 XXYY=          -1362.4552 XXZZ=          -1173.3022 YYZZ=           -370.5945
 XXYZ=            -13.1684 YYXZ=             45.5861 ZZXY=             -5.9800
 N-N= 2.150623615356D+03 E-N=-1.117551863099D+04  KE= 2.900719446873D+03
  Exact polarizability: 240.764  -4.778 216.979  -6.462  -2.226 193.557
 Approx polarizability: 200.606  -4.911 188.539  -3.439  -0.504 179.916
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00228      -2.56070      -0.91372      -0.85416
     2  C(13)              0.00219       2.46106       0.87817       0.82092
     3  C(13)              0.00050       0.55864       0.19934       0.18634
     4  H(1)               0.00000       0.01099       0.00392       0.00367
     5  H(1)               0.00005       0.20644       0.07366       0.06886
     6  H(1)               0.00000      -0.01470      -0.00525      -0.00490
     7  C(13)             -0.00009      -0.09588      -0.03421      -0.03198
     8  H(1)              -0.00001      -0.03670      -0.01310      -0.01224
     9  H(1)               0.00000      -0.00770      -0.00275      -0.00257
    10  H(1)               0.00000       0.02038       0.00727       0.00680
    11  C(13)              0.00008       0.08760       0.03126       0.02922
    12  O(17)              0.00223      -1.34959      -0.48157      -0.45017
    13  N(14)              0.07148      23.09475       8.24078       7.70358
    14  H(1)              -0.00149      -6.64840      -2.37231      -2.21767
    15  H(1)              -0.00100      -4.49012      -1.60219      -1.49774
    16  Cu(63)            -0.26182    -310.55213    -110.81272    -103.58904
    17  H(1)               0.00000      -0.00402      -0.00143      -0.00134
    18  H(1)               0.00005       0.21037       0.07507       0.07017
    19  H(1)              -0.00001      -0.03004      -0.01072      -0.01002
    20  C(13)              0.00075       0.84208       0.30048       0.28089
    21  C(13)              0.00136       1.52598       0.54451       0.50901
    22  H(1)               0.00000      -0.01156      -0.00413      -0.00386
    23  C(13)              0.00041       0.46219       0.16492       0.15417
    24  H(1)               0.00000      -0.00294      -0.00105      -0.00098
    25  O(17)             -0.00013       0.07640       0.02726       0.02548
    26  C(13)             -0.00226      -2.53605      -0.90493      -0.84594
    27  H(1)               0.00006       0.25868       0.09230       0.08629
    28  N(14)              0.07137      23.05997       8.22837       7.69198
    29  C(13)             -0.00244      -2.74703      -0.98021      -0.91631
    30  O(17)              0.05730     -34.73504     -12.39433     -11.58636
    31  H(1)               0.00001       0.02900       0.01035       0.00967
    32  H(1)               0.00012       0.52526       0.18743       0.17521
    33  Cl(35)             0.05255      23.04094       8.22158       7.68563
    34  H(1)               0.00010       0.42510       0.15169       0.14180
    35  H(1)               0.00005       0.21658       0.07728       0.07224
    36  O(17)             -0.00035       0.21283       0.07594       0.07099
    37  H(1)               0.00001       0.05445       0.01943       0.01816
    38  H(1)              -0.00004      -0.16723      -0.05967      -0.05578
    39  H(1)              -0.00148      -6.62314      -2.36330      -2.20924
    40  H(1)              -0.00142      -6.35487      -2.26758      -2.11976
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.009274     -0.005297     -0.003976
     2   Atom        0.004140     -0.001136     -0.003004
     3   Atom        0.002219     -0.001207     -0.001011
     4   Atom        0.001632     -0.000782     -0.000851
     5   Atom        0.001065     -0.000478     -0.000587
     6   Atom        0.001097     -0.000693     -0.000403
     7   Atom        0.000979      0.000433     -0.001412
     8   Atom        0.000312      0.001593     -0.001905
     9   Atom        0.000517      0.000433     -0.000950
    10   Atom        0.000609      0.000208     -0.000817
    11   Atom        0.003076     -0.005146      0.002070
    12   Atom       -0.004362     -0.009879      0.014241
    13   Atom        0.112203     -0.056851     -0.055352
    14   Atom        0.006540     -0.007252      0.000712
    15   Atom        0.001832      0.005162     -0.006994
    16   Atom        2.312381      0.556581     -2.868962
    17   Atom        0.002944     -0.001508     -0.001436
    18   Atom        0.002901     -0.001157     -0.001744
    19   Atom        0.001547     -0.001315     -0.000233
    20   Atom        0.002866     -0.001633     -0.001233
    21   Atom        0.005544     -0.002459     -0.003085
    22   Atom        0.000713     -0.000362     -0.000351
    23   Atom        0.001413     -0.000452     -0.000961
    24   Atom        0.000757      0.000153     -0.000910
    25   Atom        0.004226      0.003183     -0.007409
    26   Atom        0.004869      0.001535     -0.006404
    27   Atom        0.001460     -0.000761     -0.000699
    28   Atom        0.146305     -0.082220     -0.064085
    29   Atom        0.004040      0.001528     -0.005567
    30   Atom       -0.052380      0.104063     -0.051683
    31   Atom       -0.000830      0.002640     -0.001810
    32   Atom        0.000950     -0.000367     -0.000583
    33   Atom       -0.220781      0.460204     -0.239424
    34   Atom        0.002964     -0.001660     -0.001303
    35   Atom        0.006918     -0.003575     -0.003342
    36   Atom        0.001576     -0.002142      0.000566
    37   Atom       -0.000204     -0.001127      0.001331
    38   Atom        0.001119     -0.000531     -0.000588
    39   Atom        0.014283     -0.006463     -0.007819
    40   Atom        0.003262     -0.008094      0.004833
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.003373      0.003932      0.000996
     2   Atom        0.003987      0.000807      0.000633
     3   Atom        0.000388      0.001045      0.000041
     4   Atom       -0.000027      0.000432     -0.000030
     5   Atom        0.000485      0.000129     -0.000001
     6   Atom        0.000526      0.000767      0.000216
     7   Atom        0.001966      0.000187      0.000133
     8   Atom        0.002604     -0.000308     -0.000295
     9   Atom        0.001599      0.000603      0.000649
    10   Atom        0.001151     -0.000056     -0.000054
    11   Atom        0.003161      0.005535      0.003779
    12   Atom        0.006330      0.017714      0.010876
    13   Atom        0.074614     -0.078487     -0.029381
    14   Atom       -0.002105     -0.015104      0.006149
    15   Atom        0.008068     -0.007815     -0.011796
    16   Atom        0.070553     -2.044852     -1.227118
    17   Atom       -0.001089      0.000695     -0.000176
    18   Atom        0.001336     -0.000876     -0.000190
    19   Atom        0.000101     -0.001743     -0.000094
    20   Atom        0.000080     -0.001466      0.000022
    21   Atom       -0.002378      0.000110     -0.000213
    22   Atom       -0.000892     -0.000855      0.000501
    23   Atom       -0.001471     -0.000944      0.000497
    24   Atom       -0.001220     -0.000326      0.000155
    25   Atom       -0.012051     -0.006595      0.001328
    26   Atom       -0.007738     -0.003187     -0.000599
    27   Atom        0.000092     -0.000492     -0.000028
    28   Atom        0.024500     -0.067535     -0.007266
    29   Atom       -0.009236     -0.006191     -0.004895
    30   Atom       -0.083020      0.041225     -0.074937
    31   Atom       -0.002205      0.000455     -0.001652
    32   Atom       -0.000574     -0.000266      0.000126
    33   Atom       -0.119983      0.001591     -0.004105
    34   Atom        0.001444     -0.001239     -0.000320
    35   Atom       -0.001556      0.002587     -0.000847
    36   Atom        0.000813      0.002371      0.001078
    37   Atom        0.000718      0.001900      0.001047
    38   Atom       -0.003681     -0.004351      0.003582
    39   Atom        0.011169      0.003698      0.005450
    40   Atom        0.004859     -0.011774     -0.009988
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0061    -0.813    -0.290    -0.271 -0.1840  0.9756 -0.1195
     1 C(13)  Bbb    -0.0051    -0.678    -0.242    -0.226 -0.2783  0.0649  0.9583
              Bcc     0.0111     1.490     0.532     0.497  0.9427  0.2096  0.2596
 
              Baa    -0.0034    -0.455    -0.162    -0.152 -0.3515  0.7712 -0.5308
     2 C(13)  Bbb    -0.0030    -0.403    -0.144    -0.134 -0.3333  0.4268  0.8407
              Bcc     0.0064     0.858     0.306     0.286  0.8749  0.4724  0.1070
 
              Baa    -0.0014    -0.183    -0.065    -0.061 -0.2911  0.5157  0.8058
     3 C(13)  Bbb    -0.0012    -0.162    -0.058    -0.054  0.0630  0.8508 -0.5217
              Bcc     0.0026     0.344     0.123     0.115  0.9546  0.1011  0.2801
 
              Baa    -0.0009    -0.495    -0.177    -0.165 -0.1621  0.1688  0.9722
     4 H(1)   Bbb    -0.0008    -0.415    -0.148    -0.138  0.0405  0.9856 -0.1643
              Bcc     0.0017     0.910     0.325     0.304  0.9859 -0.0127  0.1666
 
              Baa    -0.0006    -0.344    -0.123    -0.115 -0.2607  0.7608  0.5944
     5 H(1)   Bbb    -0.0006    -0.303    -0.108    -0.101  0.1110 -0.5879  0.8013
              Bcc     0.0012     0.647     0.231     0.216  0.9590  0.2749  0.0688
 
              Baa    -0.0008    -0.446    -0.159    -0.149 -0.2405  0.9689 -0.0578
     6 H(1)   Bbb    -0.0007    -0.387    -0.138    -0.129 -0.3781 -0.0387  0.9249
              Bcc     0.0016     0.834     0.297     0.278  0.8940  0.2443  0.3757
 
              Baa    -0.0014    -0.192    -0.068    -0.064 -0.1375  0.0745  0.9877
     7 C(13)  Bbb    -0.0013    -0.171    -0.061    -0.057 -0.6432  0.7516 -0.1463
              Bcc     0.0027     0.363     0.129     0.121  0.7532  0.6554  0.0554
 
              Baa    -0.0020    -1.042    -0.372    -0.348  0.2486 -0.1024  0.9632
     8 H(1)   Bbb    -0.0017    -0.914    -0.326    -0.305  0.7476 -0.6119 -0.2581
              Bcc     0.0037     1.956     0.698     0.652  0.6158  0.7843 -0.0756
 
              Baa    -0.0012    -0.646    -0.231    -0.216  0.1414 -0.4795  0.8661
     9 H(1)   Bbb    -0.0011    -0.588    -0.210    -0.196  0.7108 -0.5597 -0.4260
              Bcc     0.0023     1.235     0.441     0.412  0.6890  0.6759  0.2617
 
              Baa    -0.0008    -0.438    -0.156    -0.146 -0.0306  0.0864  0.9958
    10 H(1)   Bbb    -0.0008    -0.405    -0.145    -0.135 -0.6433  0.7608 -0.0857
              Bcc     0.0016     0.843     0.301     0.281  0.7650  0.6432 -0.0323
 
              Baa    -0.0069    -0.919    -0.328    -0.307 -0.1180  0.9385 -0.3244
    11 C(13)  Bbb    -0.0029    -0.387    -0.138    -0.129  0.7137 -0.1470 -0.6849
              Bcc     0.0097     1.307     0.466     0.436  0.6905  0.3123  0.6525
 
              Baa    -0.0151     1.093     0.390     0.365  0.8172  0.1616 -0.5532
    12 O(17)  Bbb    -0.0139     1.007     0.359     0.336 -0.3020  0.9376 -0.1722
              Bcc     0.0290    -2.100    -0.749    -0.700  0.4909  0.3078  0.8150
 
              Baa    -0.0864    -3.332    -1.189    -1.111  0.3886 -0.0675  0.9190
    13 N(14)  Bbb    -0.0850    -3.279    -1.170    -1.094 -0.2812  0.9411  0.1880
              Bcc     0.1714     6.610     2.359     2.205  0.8775  0.3315 -0.3467
 
              Baa    -0.0138    -7.370    -2.630    -2.458  0.4757 -0.5154  0.7128
    14 H(1)   Bbb    -0.0063    -3.377    -1.205    -1.127  0.4729  0.8331  0.2868
              Bcc     0.0201    10.747     3.835     3.585  0.7417 -0.2007 -0.6400
 
              Baa    -0.0147    -7.839    -2.797    -2.615  0.1998  0.4392  0.8759
    15 H(1)   Bbb    -0.0046    -2.459    -0.877    -0.820  0.8209 -0.5631  0.0951
              Bcc     0.0193    10.298     3.674     3.435  0.5350  0.7000 -0.4731
 
              Baa    -3.8723  -548.248  -195.629  -182.876  0.3014  0.2501  0.9201
    16 Cu(63) Bbb     0.7572   107.199    38.251    35.758 -0.2671  0.9485 -0.1704
              Bcc     3.1152   441.049   157.377   147.118  0.9153  0.1944 -0.3526
 
              Baa    -0.0018    -0.940    -0.335    -0.313  0.2160  0.9742  0.0649
    17 H(1)   Bbb    -0.0015    -0.823    -0.294    -0.275 -0.1601 -0.0302  0.9866
              Bcc     0.0033     1.763     0.629     0.588  0.9632 -0.2235  0.1495
 
              Baa    -0.0019    -1.019    -0.364    -0.340  0.2136 -0.1348  0.9676
    18 H(1)   Bbb    -0.0015    -0.824    -0.294    -0.275 -0.2487  0.9503  0.1873
              Bcc     0.0035     1.843     0.658     0.615  0.9447  0.2806 -0.1695
 
              Baa    -0.0013    -0.714    -0.255    -0.238  0.2776  0.8160  0.5071
    19 H(1)   Bbb    -0.0013    -0.683    -0.244    -0.228  0.4434 -0.5770  0.6859
              Bcc     0.0026     1.397     0.499     0.466  0.8522  0.0345 -0.5220
 
              Baa    -0.0017    -0.232    -0.083    -0.077  0.2799 -0.4406  0.8529
    20 C(13)  Bbb    -0.0016    -0.216    -0.077    -0.072  0.1227  0.8976  0.4234
              Bcc     0.0033     0.448     0.160     0.149  0.9521  0.0139 -0.3053
 
              Baa    -0.0033    -0.440    -0.157    -0.147  0.1822  0.7075  0.6829
    21 C(13)  Bbb    -0.0029    -0.392    -0.140    -0.131 -0.1934 -0.6551  0.7303
              Bcc     0.0062     0.832     0.297     0.278  0.9641 -0.2651  0.0175
 
              Baa    -0.0009    -0.465    -0.166    -0.155  0.3436  0.8919 -0.2940
    22 H(1)   Bbb    -0.0008    -0.441    -0.157    -0.147  0.5194  0.0803  0.8507
              Bcc     0.0017     0.905     0.323     0.302  0.7824 -0.4450 -0.4357
 
              Baa    -0.0013    -0.174    -0.062    -0.058  0.4545  0.2981  0.8394
    23 C(13)  Bbb    -0.0013    -0.168    -0.060    -0.056  0.2991  0.8365 -0.4591
              Bcc     0.0025     0.342     0.122     0.114  0.8390 -0.4597 -0.2910
 
              Baa    -0.0010    -0.528    -0.188    -0.176  0.3311  0.2293  0.9153
    24 H(1)   Bbb    -0.0008    -0.410    -0.146    -0.137  0.5263  0.7603 -0.3808
              Bcc     0.0018     0.938     0.335     0.313  0.7832 -0.6078 -0.1311
 
              Baa    -0.0121     0.873     0.312     0.291  0.5814  0.3976  0.7098
    25 O(17)  Bbb    -0.0050     0.365     0.130     0.122 -0.3693 -0.6484  0.6657
              Bcc     0.0171    -1.238    -0.442    -0.413  0.7250 -0.6492 -0.2302
 
              Baa    -0.0083    -1.116    -0.398    -0.372  0.4225  0.3817  0.8220
    26 C(13)  Bbb    -0.0031    -0.409    -0.146    -0.137  0.4550  0.6950 -0.5566
              Bcc     0.0114     1.526     0.544     0.509  0.7838 -0.6093 -0.1200
 
              Baa    -0.0008    -0.431    -0.154    -0.144  0.2026  0.1691  0.9646
    27 H(1)   Bbb    -0.0008    -0.407    -0.145    -0.136 -0.0756  0.9847 -0.1567
              Bcc     0.0016     0.838     0.299     0.280  0.9763  0.0412 -0.2122
 
              Baa    -0.0848    -3.272    -1.167    -1.091 -0.0744  0.9917  0.1051
    28 N(14)  Bbb    -0.0839    -3.236    -1.155    -1.079  0.2884 -0.0795  0.9542
              Bcc     0.1687     6.507     2.322     2.171  0.9546  0.1013 -0.2801
 
              Baa    -0.0139    -1.860    -0.664    -0.621  0.5066  0.5222  0.6861
    29 C(13)  Bbb     0.0016     0.217     0.077     0.072 -0.3764 -0.5819  0.7209
              Bcc     0.0122     1.643     0.586     0.548  0.7757 -0.6234 -0.0983
 
              Baa    -0.0941     6.805     2.428     2.270  0.8126  0.1252 -0.5692
    30 O(17)  Bbb    -0.0783     5.663     2.021     1.889  0.4413  0.5057  0.7413
              Bcc     0.1723   -12.468    -4.449    -4.159 -0.3807  0.8536 -0.3556
 
              Baa    -0.0024    -1.306    -0.466    -0.436  0.3318  0.4182  0.8456
    31 H(1)   Bbb    -0.0017    -0.927    -0.331    -0.309  0.8506  0.2550 -0.4599
              Bcc     0.0042     2.233     0.797     0.745 -0.4079  0.8718 -0.2711
 
              Baa    -0.0006    -0.342    -0.122    -0.114  0.0037 -0.4120  0.9112
    32 H(1)   Bbb    -0.0006    -0.305    -0.109    -0.102  0.3839  0.8419  0.3792
              Bcc     0.0012     0.647     0.231     0.216  0.9234 -0.3484 -0.1613
 
              Baa    -0.2417   -12.647    -4.513    -4.219  0.9162  0.1545 -0.3697
    33 Cl(35) Bbb    -0.2391   -12.514    -4.465    -4.174  0.3635  0.0678  0.9291
              Bcc     0.4808    25.161     8.978     8.393 -0.1686  0.9857 -0.0060
 
              Baa    -0.0021    -1.108    -0.395    -0.370 -0.2908  0.9542 -0.0710
    34 H(1)   Bbb    -0.0016    -0.869    -0.310    -0.290  0.2173  0.1381  0.9663
              Bcc     0.0037     1.977     0.705     0.659  0.9318  0.2655 -0.2475
 
              Baa    -0.0044    -2.325    -0.830    -0.776 -0.0834  0.6506  0.7548
    35 H(1)   Bbb    -0.0034    -1.831    -0.653    -0.611  0.2651  0.7446 -0.6126
              Bcc     0.0078     4.157     1.483     1.387  0.9606 -0.1490  0.2345
 
              Baa    -0.0025     0.182     0.065     0.061  0.0067  0.9424 -0.3345
    36 O(17)  Bbb    -0.0013     0.092     0.033     0.031 -0.6612  0.2551  0.7055
              Bcc     0.0038    -0.274    -0.098    -0.091  0.7501  0.2165  0.6248
 
              Baa    -0.0015    -0.811    -0.289    -0.270 -0.3760  0.9224 -0.0881
    37 H(1)   Bbb    -0.0015    -0.791    -0.282    -0.264  0.7565  0.2507 -0.6040
              Bcc     0.0030     1.602     0.572     0.534  0.5351  0.2938  0.7921
 
              Baa    -0.0044    -2.328    -0.831    -0.776  0.3880 -0.4024  0.8292
    38 H(1)   Bbb    -0.0035    -1.854    -0.661    -0.618  0.6569  0.7518  0.0574
              Bcc     0.0078     4.181     1.492     1.395  0.6464 -0.5224 -0.5560
 
              Baa    -0.0138    -7.359    -2.626    -2.455 -0.2377  0.7863 -0.5703
    39 H(1)   Bbb    -0.0065    -3.457    -1.234    -1.153 -0.3898  0.4606  0.7975
              Bcc     0.0203    10.816     3.859     3.608  0.8897  0.4118  0.1970
 
              Baa    -0.0137    -7.314    -2.610    -2.440  0.1307  0.8358  0.5333
    40 H(1)   Bbb    -0.0062    -3.317    -1.184    -1.106  0.7845 -0.4161  0.4598
              Bcc     0.0199    10.631     3.793     3.546 -0.6062 -0.3582  0.7100
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Sun Jul 25 16:22:34 2021, MaxMem=  4294967296 cpu:        20.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 9.20756943D-01-3.22037269D+00 4.29658605D-01
 Polarizability= 2.40763783D+02-4.77758166D+00 2.16978847D+02
                -6.46169526D+00-2.22556069D+00 1.93556994D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -0.0054   -0.0035    0.0018    4.8026    9.1956   17.2370
 Low frequencies ---   26.5117   32.4034   35.6528
 Diagonal vibrational polarizability:
      222.8173129     118.6734787     275.0741554
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     24.3918                31.7920                35.2188
 Red. masses --      4.9777                 4.5080                 4.6357
 Frc consts  --      0.0017                 0.0027                 0.0034
 IR Inten    --      1.6141                 0.9518                 0.2850
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.02   0.05     0.02   0.01  -0.02    -0.02   0.00   0.02
     2   6    -0.03   0.03   0.08    -0.07   0.12  -0.04     0.03  -0.08  -0.02
     3   6    -0.06   0.09   0.15    -0.03   0.24  -0.07    -0.01  -0.07   0.05
     4   1    -0.03   0.09   0.20     0.07   0.26  -0.06    -0.05  -0.09   0.14
     5   1    -0.05   0.09   0.17    -0.08   0.31  -0.10     0.03  -0.14   0.03
     6   1    -0.11   0.13   0.14    -0.02   0.25  -0.07    -0.03   0.02   0.02
     7   6    -0.07   0.03   0.01    -0.21   0.09  -0.04     0.09  -0.06  -0.15
     8   1    -0.04  -0.01  -0.05    -0.23   0.01  -0.04     0.11  -0.07  -0.19
     9   1    -0.13   0.06  -0.01    -0.24   0.07  -0.04     0.08   0.04  -0.18
    10   1    -0.06   0.03   0.03    -0.26   0.16  -0.04     0.12  -0.13  -0.18
    11   6    -0.09   0.04   0.01     0.03  -0.06   0.00    -0.04   0.11  -0.02
    12   8    -0.10   0.00  -0.05     0.03  -0.09   0.02    -0.05   0.07  -0.03
    13   7     0.03  -0.04   0.00     0.00  -0.07   0.00     0.00  -0.03   0.00
    14   1     0.08  -0.05   0.04     0.00  -0.10   0.03     0.02  -0.05   0.03
    15   1     0.03  -0.06  -0.03    -0.03  -0.10  -0.04     0.01  -0.05  -0.02
    16  29     0.01  -0.06  -0.06     0.00  -0.06   0.03     0.00  -0.03  -0.01
    17   1    -0.01   0.05   0.14     0.07   0.09  -0.08     0.04   0.09  -0.06
    18   1     0.00   0.07   0.17    -0.05   0.06  -0.14    -0.04  -0.03  -0.25
    19   1     0.16   0.10   0.16    -0.09   0.01  -0.11    -0.07  -0.17  -0.16
    20   6     0.07   0.09   0.18    -0.04   0.05  -0.12    -0.04  -0.07  -0.17
    21   6     0.06   0.06   0.12     0.02   0.06  -0.06     0.00  -0.01  -0.04
    22   1     0.24   0.11   0.13    -0.02   0.03  -0.05    -0.05  -0.15   0.06
    23   6     0.15   0.09   0.15     0.03   0.06  -0.06    -0.01  -0.05   0.05
    24   1     0.14   0.07   0.11     0.07   0.06  -0.02     0.03  -0.01   0.14
    25   8     0.05  -0.02  -0.04     0.14   0.06   0.10     0.09   0.09   0.23
    26   6     0.07   0.00   0.01     0.02   0.02   0.01     0.00  -0.03   0.02
    27   1     0.07   0.13   0.27    -0.04   0.09  -0.17    -0.04  -0.05  -0.20
    28   7     0.02  -0.02  -0.05    -0.01   0.00   0.01    -0.01  -0.03  -0.03
    29   6     0.04  -0.03  -0.05     0.08   0.02   0.05     0.04   0.02   0.10
    30   8     0.01  -0.06  -0.09     0.07  -0.02   0.04     0.01   0.01   0.05
    31   1     0.03  -0.04  -0.07     0.18   0.06   0.12     0.11   0.12   0.27
    32   1     0.14   0.13   0.23     0.03   0.09  -0.11     0.00  -0.03  -0.01
    33  17    -0.01  -0.06  -0.09    -0.05  -0.07   0.02     0.00  -0.02   0.00
    34   1     0.03   0.00   0.09    -0.07   0.13  -0.05     0.05  -0.17   0.01
    35   1    -0.01   0.03   0.10     0.11   0.04  -0.03    -0.07   0.00   0.10
    36   8    -0.15   0.10   0.03     0.04  -0.06  -0.01    -0.07   0.25  -0.03
    37   1    -0.19   0.11   0.01     0.05  -0.09   0.01    -0.08   0.31  -0.05
    38   1     0.17  -0.01  -0.01    -0.02  -0.01   0.02    -0.03  -0.10   0.06
    39   1    -0.02   0.02  -0.06    -0.02   0.01   0.01    -0.01   0.01  -0.07
    40   1     0.01  -0.05  -0.06    -0.03   0.00   0.01    -0.02  -0.08  -0.06
                      4                      5                      6
                      A                      A                      A
 Frequencies --     45.6512                54.9211                79.0076
 Red. masses --      7.5085                 3.1996                 3.5963
 Frc consts  --      0.0092                 0.0057                 0.0132
 IR Inten    --     16.0036                 0.2048                 6.5006
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.01   0.05     0.02   0.00   0.02     0.04  -0.06   0.01
     2   6     0.04  -0.01   0.00     0.01   0.00  -0.01     0.04  -0.05   0.02
     3   6     0.04   0.03   0.01     0.02   0.02  -0.01    -0.02   0.11   0.17
     4   1     0.04   0.02   0.07     0.02   0.02   0.00     0.00   0.10   0.40
     5   1     0.04   0.00  -0.03     0.01   0.02  -0.03     0.00   0.04   0.12
     6   1     0.05   0.09  -0.01     0.03   0.04  -0.02    -0.09   0.32   0.11
     7   6     0.04  -0.01  -0.09     0.00   0.00  -0.03    -0.05  -0.06  -0.19
     8   1     0.04  -0.04  -0.10     0.00  -0.01  -0.02     0.03  -0.16  -0.36
     9   1     0.05   0.05  -0.10     0.01   0.02  -0.03    -0.22   0.04  -0.25
    10   1     0.04  -0.04  -0.12     0.00   0.00  -0.04    -0.01  -0.07  -0.12
    11   6     0.05   0.04   0.05     0.03   0.01   0.02     0.02  -0.04  -0.01
    12   8     0.05  -0.06   0.08     0.03  -0.02   0.04     0.01   0.08  -0.06
    13   7     0.02  -0.03   0.07     0.01  -0.01   0.03     0.06  -0.07  -0.01
    14   1     0.01  -0.05   0.09     0.00  -0.03   0.03     0.04  -0.13   0.03
    15   1     0.02  -0.04   0.04     0.01  -0.02   0.01     0.12  -0.09  -0.07
    16  29     0.02   0.00   0.10     0.01   0.01   0.04     0.02   0.05  -0.02
    17   1     0.04  -0.20  -0.02    -0.03   0.25   0.00     0.01  -0.05   0.01
    18   1     0.09  -0.03   0.26    -0.10   0.03  -0.37     0.10  -0.06   0.00
    19   1    -0.04   0.17   0.13    -0.03  -0.24  -0.20     0.08  -0.07   0.01
    20   6     0.02   0.01   0.11    -0.05  -0.03  -0.20     0.07  -0.07   0.01
    21   6    -0.01  -0.05  -0.02     0.00   0.06   0.01     0.01  -0.04   0.01
    22   1    -0.13   0.14  -0.22     0.04  -0.24   0.26    -0.04  -0.07   0.02
    23   6    -0.10  -0.02  -0.21     0.08   0.01   0.23    -0.03  -0.07   0.02
    24   1    -0.14  -0.06  -0.33     0.20   0.08   0.43    -0.07  -0.06   0.03
    25   8    -0.03  -0.04  -0.08    -0.09  -0.09  -0.17    -0.05   0.02   0.01
    26   6    -0.02   0.02   0.03     0.00   0.01  -0.01     0.01   0.01   0.01
    27   1     0.02  -0.05   0.05    -0.05   0.03  -0.17     0.07  -0.11   0.02
    28   7     0.03   0.03   0.14    -0.01   0.01   0.01     0.04   0.04   0.00
    29   6     0.00  -0.01   0.01    -0.02  -0.02  -0.05    -0.02   0.03   0.00
    30   8     0.03   0.00   0.08     0.02   0.02   0.02    -0.01   0.06  -0.01
    31   1    -0.02  -0.06  -0.08    -0.11  -0.10  -0.19    -0.07   0.04   0.01
    32   1    -0.09  -0.10  -0.22     0.08   0.14   0.16    -0.03  -0.11   0.02
    33  17    -0.15  -0.05  -0.28    -0.04  -0.01  -0.03    -0.08   0.02   0.02
    34   1     0.03  -0.07   0.01     0.00  -0.01   0.00     0.14  -0.17   0.06
    35   1     0.04   0.01   0.08     0.02   0.00   0.02     0.04  -0.05   0.03
    36   8     0.05   0.18   0.01     0.03   0.04   0.01     0.00  -0.16   0.03
    37   1     0.06   0.19   0.02     0.04   0.04   0.01    -0.02  -0.13   0.02
    38   1    -0.07   0.09   0.02     0.03   0.03  -0.03     0.00   0.02   0.01
    39   1     0.05  -0.04   0.19     0.00   0.01   0.00     0.05   0.02   0.01
    40   1     0.04   0.11   0.18    -0.03   0.01   0.01     0.07   0.04   0.01
                      7                      8                      9
                      A                      A                      A
 Frequencies --     91.7184                98.7930               118.7799
 Red. masses --      5.1175                 6.8510                 6.4364
 Frc consts  --      0.0254                 0.0394                 0.0535
 IR Inten    --     12.3271                12.2608                10.3942
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.02   0.00    -0.04   0.00   0.00     0.01  -0.01   0.04
     2   6     0.00   0.06   0.02    -0.03  -0.02  -0.01    -0.01   0.00  -0.02
     3   6     0.05  -0.05  -0.10    -0.04  -0.02   0.00     0.03   0.01  -0.09
     4   1     0.09  -0.02  -0.34    -0.05  -0.03   0.02     0.07   0.02  -0.15
     5   1     0.01   0.08  -0.01    -0.04  -0.04   0.00    -0.01   0.06  -0.09
     6   1     0.07  -0.27  -0.04    -0.05  -0.01   0.00     0.06  -0.05  -0.07
     7   6     0.01   0.05   0.23    -0.03  -0.02  -0.02    -0.03  -0.01   0.02
     8   1    -0.06   0.11   0.37    -0.02  -0.01  -0.03    -0.08  -0.02   0.09
     9   1     0.15  -0.06   0.28    -0.05  -0.02  -0.02     0.04  -0.02   0.03
    10   1    -0.04   0.10   0.19    -0.02  -0.02   0.00    -0.07   0.01  -0.04
    11   6    -0.01   0.07  -0.03    -0.03   0.05  -0.01     0.02   0.10   0.01
    12   8    -0.01   0.16  -0.08    -0.04   0.29  -0.07     0.01   0.39  -0.06
    13   7     0.05  -0.05  -0.02    -0.05   0.01   0.00     0.01  -0.08   0.05
    14   1     0.07  -0.08   0.02    -0.06   0.02  -0.01     0.02  -0.11   0.08
    15   1     0.05  -0.07  -0.07    -0.07   0.01   0.02     0.01  -0.10   0.00
    16  29     0.03   0.00  -0.02    -0.01  -0.02   0.06     0.00  -0.04   0.03
    17   1     0.06  -0.04   0.00     0.09   0.10  -0.03    -0.09  -0.03   0.01
    18   1     0.13  -0.06  -0.06    -0.02   0.04  -0.13    -0.12   0.01   0.09
    19   1     0.10  -0.11  -0.03    -0.16  -0.03  -0.09    -0.01   0.08   0.06
    20   6     0.10  -0.09  -0.03    -0.05   0.02  -0.12    -0.06   0.04   0.07
    21   6     0.05  -0.05   0.00     0.02   0.05  -0.01    -0.04  -0.01   0.00
    22   1    -0.03  -0.11   0.03    -0.12  -0.05   0.03     0.13   0.10  -0.04
    23   6     0.00  -0.09   0.02     0.00   0.03   0.00     0.03   0.04  -0.02
    24   1    -0.01  -0.06   0.06     0.10   0.05   0.10     0.00   0.01  -0.10
    25   8     0.02   0.02   0.04     0.08   0.01   0.04    -0.03  -0.06  -0.04
    26   6     0.05   0.01   0.01     0.02   0.05   0.09    -0.04  -0.08  -0.06
    27   1     0.10  -0.13  -0.03    -0.05   0.03  -0.23    -0.06   0.09   0.12
    28   7     0.08   0.03   0.06     0.05   0.04   0.27    -0.09  -0.10  -0.21
    29   6     0.02   0.00  -0.02     0.00  -0.05  -0.02     0.02  -0.01   0.05
    30   8    -0.02  -0.02  -0.10    -0.09  -0.17  -0.16     0.11   0.09   0.22
    31   1    -0.01   0.02   0.01     0.05  -0.06  -0.05     0.02  -0.01   0.05
    32   1     0.01  -0.11  -0.01     0.01   0.09  -0.14     0.02   0.05   0.09
    33  17    -0.22  -0.05   0.05     0.14   0.01  -0.12     0.01  -0.03  -0.05
    34   1    -0.07   0.19  -0.03    -0.03  -0.03  -0.01    -0.06   0.01  -0.03
    35   1     0.06   0.04   0.04    -0.06  -0.01   0.01     0.03   0.00   0.10
    36   8    -0.03   0.02   0.00    -0.03  -0.18   0.03     0.03  -0.11   0.05
    37   1    -0.04   0.07  -0.02    -0.03  -0.12   0.02     0.03   0.01   0.03
    38   1     0.03   0.05   0.00    -0.03   0.17   0.05     0.01  -0.20  -0.02
    39   1     0.08  -0.02   0.10     0.02  -0.09   0.41    -0.05   0.05  -0.37
    40   1     0.13   0.07   0.08     0.11   0.20   0.36    -0.21  -0.25  -0.31
                     10                     11                     12
                      A                      A                      A
 Frequencies --    131.8743               143.4511               157.4680
 Red. masses --      5.1774                 4.4041                 4.0094
 Frc consts  --      0.0530                 0.0534                 0.0586
 IR Inten    --      0.5259                 1.6215                 2.7803
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.09   0.02    -0.01   0.09  -0.09     0.12  -0.07  -0.01
     2   6     0.08   0.05   0.01     0.05   0.06   0.01     0.09   0.01   0.04
     3   6     0.06   0.06   0.06    -0.04   0.00   0.12     0.10   0.07   0.07
     4   1    -0.01   0.03   0.20    -0.11  -0.02   0.20     0.21   0.10  -0.01
     5   1     0.10  -0.06  -0.02     0.04  -0.09   0.15     0.06   0.19   0.14
     6   1     0.08   0.21   0.02    -0.09   0.06   0.10     0.03  -0.02   0.08
     7   6     0.15   0.07  -0.07     0.12   0.08   0.00     0.00  -0.01   0.11
     8   1     0.21   0.10  -0.15     0.23   0.15  -0.13    -0.02  -0.05   0.13
     9   1     0.08   0.12  -0.09    -0.02   0.06  -0.02    -0.01  -0.07   0.12
    10   1     0.21   0.01  -0.02     0.22   0.04   0.14    -0.04   0.05   0.12
    11   6     0.09   0.03   0.06    -0.02   0.02  -0.08     0.07  -0.02  -0.06
    12   8     0.10   0.05   0.08    -0.02   0.01  -0.08     0.06  -0.02  -0.10
    13   7    -0.01   0.16   0.07    -0.01   0.14  -0.09     0.14  -0.16  -0.04
    14   1     0.01   0.30  -0.05     0.04   0.28  -0.19     0.11  -0.31   0.08
    15   1    -0.10   0.22   0.20    -0.12   0.20   0.05     0.25  -0.22  -0.20
    16  29    -0.02  -0.03  -0.01     0.00  -0.05  -0.05     0.01   0.01  -0.04
    17   1    -0.10   0.01   0.01     0.07   0.01  -0.01    -0.07   0.05   0.02
    18   1    -0.13   0.01   0.03    -0.05   0.02   0.03    -0.15   0.05   0.07
    19   1    -0.07   0.03   0.02    -0.19   0.05   0.01    -0.30   0.10   0.04
    20   6    -0.09   0.03   0.02    -0.08   0.04  -0.02    -0.18   0.07   0.01
    21   6    -0.06   0.00   0.00     0.01   0.01   0.01    -0.09   0.04   0.03
    22   1     0.11   0.05   0.01    -0.09   0.01  -0.02    -0.08   0.06   0.02
    23   6     0.03   0.03   0.02     0.01   0.04  -0.04    -0.06   0.06   0.01
    24   1     0.01   0.01  -0.02     0.09   0.03   0.00    -0.03   0.06   0.02
    25   8     0.06   0.01   0.09    -0.01  -0.10  -0.06    -0.07  -0.02   0.05
    26   6    -0.05  -0.07  -0.05     0.01  -0.02   0.09    -0.08  -0.02   0.05
    27   1    -0.09   0.07   0.05    -0.07   0.05  -0.14    -0.18   0.09  -0.12
    28   7    -0.08  -0.08  -0.10     0.02  -0.02   0.13    -0.05  -0.01   0.05
    29   6    -0.04  -0.08  -0.05     0.04  -0.03   0.09    -0.08  -0.03   0.04
    30   8    -0.11  -0.16  -0.18     0.10   0.01   0.21    -0.10  -0.04   0.00
    31   1     0.06   0.00   0.08     0.00  -0.12  -0.06    -0.09  -0.03   0.04
    32   1     0.01   0.06   0.11     0.02   0.08  -0.15    -0.06   0.09  -0.01
    33  17    -0.10  -0.01   0.01    -0.06  -0.03   0.04     0.03   0.02  -0.01
    34   1     0.10   0.00   0.03     0.13   0.07   0.02     0.13   0.06   0.04
    35   1     0.02   0.08  -0.05    -0.03   0.07  -0.14     0.17  -0.04   0.05
    36   8     0.14  -0.06   0.05    -0.03  -0.05  -0.05     0.02   0.07  -0.04
    37   1     0.16  -0.10   0.08    -0.04  -0.11  -0.05    -0.01   0.13  -0.07
    38   1    -0.01  -0.10  -0.05    -0.03   0.00   0.09    -0.08  -0.01   0.05
    39   1    -0.05  -0.02  -0.17    -0.03  -0.08   0.23    -0.05  -0.03   0.07
    40   1    -0.13  -0.14  -0.14     0.11   0.05   0.18    -0.02   0.00   0.06
                     13                     14                     15
                      A                      A                      A
 Frequencies --    176.9203               199.6247               204.7571
 Red. masses --      7.0688                 5.5227                 2.9206
 Frc consts  --      0.1304                 0.1297                 0.0721
 IR Inten    --     15.2800                 1.1953                 6.6719
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.04  -0.15    -0.04  -0.04  -0.02    -0.02  -0.05  -0.06
     2   6     0.04   0.06  -0.03    -0.04  -0.04  -0.01    -0.02  -0.02   0.04
     3   6    -0.05  -0.02   0.09    -0.05  -0.04  -0.01    -0.07  -0.02   0.12
     4   1    -0.06  -0.02   0.05    -0.03  -0.03  -0.04    -0.17  -0.05   0.31
     5   1     0.01  -0.01   0.23    -0.05  -0.01   0.02     0.00  -0.18   0.04
     6   1    -0.16  -0.09   0.10    -0.06  -0.08   0.00    -0.06   0.16   0.07
     7   6     0.08   0.06   0.03    -0.10  -0.05   0.00    -0.11  -0.05   0.13
     8   1     0.19   0.13  -0.11    -0.11  -0.08   0.01     0.04  -0.02  -0.09
     9   1    -0.09  -0.01   0.03    -0.10  -0.06   0.00    -0.41  -0.18   0.12
    10   1     0.18   0.06   0.23    -0.13  -0.01   0.00    -0.02   0.05   0.43
    11   6    -0.03  -0.03  -0.16    -0.03  -0.02  -0.02     0.06   0.01  -0.05
    12   8    -0.05  -0.08  -0.20    -0.03  -0.02   0.01     0.07   0.07   0.03
    13   7     0.00   0.02  -0.13    -0.01   0.00  -0.04    -0.04   0.00  -0.03
    14   1    -0.05   0.01  -0.13    -0.05  -0.06   0.00    -0.08   0.02  -0.07
    15   1    -0.06   0.01  -0.13     0.07  -0.01  -0.08    -0.06   0.02   0.01
    16  29     0.08   0.02   0.21     0.01   0.11   0.03    -0.04  -0.01   0.01
    17   1    -0.08   0.01   0.00     0.06  -0.05  -0.02    -0.02  -0.02   0.00
    18   1    -0.03   0.01  -0.01    -0.03  -0.03   0.11    -0.02  -0.02  -0.07
    19   1     0.06   0.00   0.00    -0.28   0.08   0.03     0.19  -0.08  -0.02
    20   6     0.00   0.01   0.01    -0.09   0.01  -0.02     0.06  -0.03   0.02
    21   6    -0.03   0.01  -0.01     0.05  -0.06  -0.02     0.00  -0.01   0.00
    22   1     0.14   0.07  -0.01     0.43   0.17  -0.10    -0.09  -0.09   0.03
    23   6     0.00   0.01   0.02     0.19   0.03  -0.04    -0.01  -0.03   0.01
    24   1    -0.09   0.00  -0.07     0.10  -0.04  -0.24     0.05  -0.01   0.08
    25   8    -0.02   0.05   0.03     0.09  -0.14   0.04     0.06   0.02  -0.03
    26   6    -0.03  -0.01  -0.07     0.04  -0.16   0.01     0.00   0.01  -0.02
    27   1    -0.01   0.01   0.08    -0.09   0.03  -0.22     0.05   0.00   0.16
    28   7    -0.04  -0.01  -0.12     0.03  -0.14   0.01    -0.02   0.00  -0.01
    29   6    -0.03   0.02  -0.04     0.06  -0.14   0.03     0.02   0.00  -0.02
    30   8    -0.05   0.01  -0.07     0.05  -0.13   0.01     0.02  -0.02   0.00
    31   1    -0.01   0.08   0.06     0.11  -0.14   0.05     0.08   0.01  -0.01
    32   1    -0.01  -0.03   0.17     0.17   0.04   0.21    -0.01   0.01  -0.08
    33  17     0.00  -0.06  -0.01    -0.07   0.17  -0.01     0.00   0.02  -0.01
    34   1     0.13   0.11  -0.02    -0.04  -0.03  -0.01     0.06   0.05   0.03
    35   1     0.03   0.04  -0.17    -0.06  -0.04  -0.02    -0.04  -0.06  -0.09
    36   8    -0.12  -0.05  -0.11    -0.03   0.02  -0.03     0.15   0.08  -0.14
    37   1    -0.17  -0.10  -0.13    -0.02   0.04  -0.03     0.23   0.17  -0.11
    38   1     0.00  -0.05  -0.06     0.04  -0.17   0.02     0.00   0.01  -0.02
    39   1     0.07   0.10  -0.30     0.08  -0.15  -0.01    -0.02   0.01  -0.02
    40   1    -0.22  -0.13  -0.20     0.06  -0.16   0.00    -0.04   0.00  -0.01
                     16                     17                     18
                      A                      A                      A
 Frequencies --    215.1588               231.1577               240.1158
 Red. masses --      1.3113                 2.3909                 1.2780
 Frc consts  --      0.0358                 0.0753                 0.0434
 IR Inten    --      0.8304                18.7367                 0.9024
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01   0.00    -0.03  -0.01   0.01     0.00   0.02   0.02
     2   6    -0.01  -0.01   0.01    -0.04  -0.03   0.00     0.00   0.02   0.00
     3   6    -0.01  -0.01   0.01    -0.03  -0.03  -0.03     0.03   0.01  -0.07
     4   1    -0.06  -0.02   0.07    -0.14  -0.07   0.13    -0.22  -0.07   0.31
     5   1     0.00  -0.07  -0.04     0.00  -0.19  -0.18     0.10  -0.35  -0.42
     6   1     0.01   0.06  -0.01     0.07   0.15  -0.07     0.25   0.44  -0.16
     7   6    -0.03  -0.01   0.02    -0.08  -0.04   0.02     0.05   0.04   0.03
     8   1     0.00  -0.01  -0.02    -0.03  -0.04  -0.07     0.18   0.12  -0.13
     9   1    -0.08  -0.03   0.01    -0.19  -0.07   0.01    -0.14  -0.03   0.03
    10   1    -0.01   0.00   0.07    -0.06   0.00   0.12     0.16   0.02   0.24
    11   6     0.01   0.01   0.01    -0.01   0.00   0.02    -0.03   0.00   0.00
    12   8     0.01   0.02   0.02    -0.01   0.02   0.04    -0.03  -0.02  -0.01
    13   7    -0.02   0.01   0.00    -0.02   0.05   0.00     0.02  -0.06   0.00
    14   1    -0.01   0.04  -0.02    -0.01   0.10  -0.04     0.02  -0.14   0.07
    15   1    -0.03   0.03   0.03    -0.04   0.08   0.07     0.06  -0.10  -0.09
    16  29     0.01  -0.01  -0.01     0.08   0.02  -0.01    -0.01   0.01   0.00
    17   1     0.00   0.03  -0.01     0.09  -0.01   0.00    -0.01   0.00   0.00
    18   1     0.12   0.01   0.04     0.01   0.03   0.14    -0.01   0.00  -0.01
    19   1    -0.19   0.05   0.00    -0.22   0.15   0.05     0.02  -0.01   0.00
    20   6    -0.02   0.00  -0.05    -0.06   0.06   0.01     0.00  -0.01   0.00
    21   6     0.00   0.01  -0.01     0.04   0.01   0.01     0.00   0.00   0.00
    22   1     0.46   0.30  -0.10    -0.32  -0.16   0.04     0.02   0.01   0.00
    23   6     0.03   0.02   0.01     0.03   0.03  -0.05     0.00   0.00   0.00
    24   1    -0.33  -0.04  -0.33     0.30   0.06   0.20    -0.02  -0.01  -0.01
    25   8    -0.06   0.00   0.01    -0.11  -0.03   0.05     0.01   0.00   0.00
    26   6     0.01   0.01   0.00     0.04  -0.03   0.04     0.00   0.00   0.00
    27   1    -0.01  -0.08  -0.23    -0.06   0.06  -0.16     0.00   0.00   0.02
    28   7     0.03   0.02   0.02     0.05  -0.01  -0.05    -0.01   0.00   0.01
    29   6    -0.02   0.02   0.00    -0.03   0.01   0.02     0.00  -0.01   0.00
    30   8    -0.02   0.04  -0.01    -0.05   0.04  -0.05     0.01  -0.01   0.01
    31   1    -0.08   0.03   0.01    -0.18   0.00   0.01     0.02  -0.01   0.00
    32   1    -0.01  -0.19   0.49     0.05   0.19  -0.42     0.00  -0.01   0.03
    33  17     0.01  -0.04   0.00    -0.01  -0.06   0.01     0.00   0.02   0.00
    34   1    -0.01   0.00   0.00    -0.06  -0.02   0.00    -0.05   0.03  -0.01
    35   1    -0.02  -0.01  -0.01    -0.06  -0.03  -0.01     0.03   0.03   0.05
    36   8     0.03   0.01  -0.01     0.02   0.02  -0.01    -0.04  -0.02   0.02
    37   1     0.05   0.03   0.00     0.04   0.03   0.01    -0.04  -0.04   0.02
    38   1     0.00   0.02   0.00     0.05  -0.06   0.05    -0.01   0.00   0.00
    39   1     0.02  -0.01   0.05     0.07   0.04  -0.10    -0.01  -0.01   0.01
    40   1     0.05   0.04   0.03     0.04  -0.08  -0.09     0.00   0.01   0.01
                     19                     20                     21
                      A                      A                      A
 Frequencies --    250.1140               268.0914               273.0770
 Red. masses --      1.0905                 3.3176                 1.4150
 Frc consts  --      0.0402                 0.1405                 0.0622
 IR Inten    --      0.3771                 7.5201                 0.9106
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01  -0.01     0.02  -0.05   0.02     0.01  -0.02   0.00
     2   6     0.00  -0.01   0.01     0.03  -0.08   0.01     0.02  -0.02   0.00
     3   6    -0.01   0.03   0.04     0.09   0.02  -0.07     0.04   0.02  -0.01
     4   1    -0.11  -0.01   0.29     0.10   0.02   0.03     0.05   0.02   0.01
     5   1     0.04  -0.16  -0.13     0.04  -0.01  -0.21     0.02   0.02  -0.05
     6   1     0.06   0.30  -0.03     0.19   0.13  -0.09     0.05   0.04  -0.02
     7   6     0.01  -0.01   0.03    -0.12  -0.12   0.01    -0.02  -0.03   0.01
     8   1    -0.27  -0.06   0.44    -0.11  -0.20  -0.04    -0.01  -0.04  -0.01
     9   1     0.50   0.06   0.08    -0.22  -0.15   0.01    -0.05  -0.04   0.01
    10   1    -0.20  -0.03  -0.42    -0.17   0.00   0.08    -0.02   0.00   0.03
    11   6    -0.01  -0.01  -0.02    -0.01  -0.02   0.00     0.00  -0.01   0.00
    12   8     0.00   0.00  -0.01    -0.01   0.00  -0.07     0.00   0.00  -0.03
    13   7     0.00   0.01  -0.02     0.02   0.15   0.01     0.00   0.03   0.01
    14   1    -0.01   0.02  -0.03     0.06   0.38  -0.18     0.00   0.08  -0.03
    15   1    -0.01   0.02   0.00    -0.06   0.27   0.28    -0.01   0.06   0.07
    16  29     0.00   0.00   0.01     0.08  -0.02  -0.01     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.15   0.01   0.03     0.03   0.02  -0.03
    18   1    -0.01   0.00  -0.01    -0.07  -0.01   0.01    -0.32   0.04  -0.38
    19   1     0.01   0.00   0.00    -0.01  -0.03   0.02     0.49  -0.28  -0.15
    20   6     0.00   0.00   0.00    -0.06  -0.02   0.03     0.04   0.01  -0.03
    21   6     0.00   0.00   0.00    -0.10   0.00   0.02     0.02   0.02  -0.03
    22   1     0.00   0.00   0.00    -0.01  -0.01   0.05     0.10   0.14  -0.09
    23   6     0.00   0.00   0.00    -0.10  -0.03   0.07     0.04   0.05  -0.07
    24   1     0.00   0.00   0.00    -0.18  -0.01   0.03     0.00   0.02  -0.15
    25   8     0.00   0.00   0.00     0.11   0.05  -0.06    -0.07  -0.04   0.05
    26   6     0.00   0.00   0.00    -0.07   0.02  -0.04     0.01  -0.02   0.02
    27   1     0.00   0.00   0.01    -0.06  -0.02   0.08     0.03   0.24   0.44
    28   7     0.00   0.00   0.00    -0.03   0.03   0.02     0.00  -0.02   0.03
    29   6     0.00   0.00   0.00     0.00   0.00  -0.02    -0.02  -0.01   0.03
    30   8     0.00   0.00   0.00     0.02  -0.05   0.05    -0.02   0.01   0.00
    31   1     0.00   0.00   0.00     0.20   0.01  -0.01    -0.12  -0.01   0.04
    32   1     0.00   0.00   0.00    -0.11  -0.07   0.17     0.03   0.03   0.00
    33  17     0.00   0.00   0.00    -0.02   0.03   0.00     0.00   0.00   0.00
    34   1     0.01  -0.02   0.02     0.00  -0.07   0.00     0.01  -0.02   0.00
    35   1    -0.02  -0.01  -0.02    -0.07  -0.09  -0.05    -0.01  -0.03  -0.01
    36   8     0.01   0.00  -0.04    -0.07   0.03   0.04    -0.02   0.01   0.01
    37   1     0.03   0.01  -0.03    -0.13   0.07   0.00    -0.04   0.02   0.00
    38   1     0.00   0.00   0.00    -0.08   0.06  -0.05    -0.02  -0.02   0.02
    39   1     0.00   0.00   0.00    -0.01   0.00   0.04    -0.01  -0.04   0.05
    40   1    -0.01   0.00   0.00    -0.04   0.07   0.04     0.02  -0.01   0.04
                     22                     23                     24
                      A                      A                      A
 Frequencies --    283.5483               297.5290               316.1910
 Red. masses --      2.9834                 5.8702                 3.8897
 Frc consts  --      0.1413                 0.3062                 0.2291
 IR Inten    --     12.8332                58.7025                48.5561
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.05   0.00     0.02  -0.02   0.00     0.00   0.00   0.00
     2   6    -0.07   0.05  -0.01     0.03  -0.02   0.00     0.00  -0.01   0.00
     3   6    -0.13  -0.09   0.02     0.06   0.05  -0.01     0.01   0.00   0.00
     4   1    -0.23  -0.11  -0.03     0.13   0.06   0.01     0.02   0.00  -0.01
     5   1    -0.05  -0.14   0.10     0.02   0.09  -0.03     0.00   0.01  -0.01
     6   1    -0.16  -0.15   0.03     0.07   0.06  -0.01     0.02   0.00   0.00
     7   6     0.00   0.07  -0.03     0.00  -0.03   0.02    -0.01  -0.01   0.00
     8   1    -0.01   0.09  -0.01     0.01  -0.04   0.00    -0.01  -0.02   0.00
     9   1     0.06   0.11  -0.04    -0.02  -0.06   0.02    -0.02  -0.01   0.00
    10   1     0.02   0.01  -0.09     0.00  -0.01   0.05    -0.02   0.00   0.00
    11   6    -0.02   0.03   0.03     0.01  -0.01  -0.01     0.00   0.00   0.00
    12   8    -0.01   0.01   0.11     0.01   0.01  -0.04     0.00   0.01   0.00
    13   7     0.01  -0.07  -0.04    -0.02   0.05   0.02     0.00   0.02  -0.01
    14   1     0.03  -0.22   0.09    -0.06   0.06  -0.01    -0.02  -0.01   0.01
    15   1     0.08  -0.15  -0.22     0.03   0.07   0.04     0.06   0.02  -0.04
    16  29     0.10   0.03  -0.03    -0.08   0.14  -0.01    -0.02   0.10  -0.01
    17   1    -0.15   0.00   0.01    -0.15  -0.12  -0.04     0.15   0.11   0.07
    18   1    -0.33   0.01  -0.19    -0.14  -0.08   0.14     0.09   0.07  -0.17
    19   1     0.25  -0.17  -0.06    -0.05   0.06   0.05     0.03  -0.14  -0.05
    20   6    -0.07   0.00   0.03    -0.09  -0.03   0.06     0.06   0.00  -0.05
    21   6    -0.10  -0.01  -0.01    -0.06  -0.11  -0.07     0.05   0.09   0.10
    22   1     0.05   0.04   0.01     0.19  -0.18   0.02    -0.19   0.22  -0.02
    23   6    -0.05   0.01   0.03     0.16  -0.03   0.01    -0.17   0.03   0.00
    24   1    -0.09   0.00  -0.02     0.35  -0.05   0.10    -0.36   0.03  -0.14
    25   8     0.05   0.02  -0.01     0.07   0.06  -0.01     0.07  -0.09  -0.05
    26   6    -0.08  -0.01  -0.04    -0.06  -0.07  -0.12     0.05   0.04   0.16
    27   1    -0.09   0.16   0.37    -0.09   0.03   0.10     0.06  -0.03  -0.08
    28   7     0.00   0.01   0.04     0.04  -0.03   0.08    -0.05   0.00  -0.07
    29   6    -0.02  -0.02  -0.02    -0.02   0.00  -0.06     0.05  -0.04   0.09
    30   8     0.00  -0.04   0.04     0.04   0.05   0.03     0.00  -0.14   0.01
    31   1     0.13   0.01   0.05     0.19   0.10   0.13     0.02  -0.22  -0.20
    32   1    -0.06   0.01   0.13     0.14   0.21   0.01    -0.15  -0.21   0.01
    33  17     0.00  -0.03   0.00     0.05  -0.23   0.01     0.02  -0.12   0.00
    34   1    -0.07   0.04   0.00     0.03  -0.02   0.00     0.00  -0.01   0.00
    35   1     0.00   0.07   0.05    -0.01  -0.03  -0.03    -0.02   0.00   0.00
    36   8     0.05  -0.03  -0.02    -0.02   0.01   0.01     0.00   0.00   0.00
    37   1     0.12  -0.07   0.03    -0.05   0.03  -0.01     0.00   0.00   0.00
    38   1    -0.11   0.03  -0.05    -0.13   0.03  -0.14     0.13  -0.07   0.18
    39   1     0.03  -0.07   0.09     0.04  -0.25   0.27    -0.05   0.23  -0.28
    40   1     0.03   0.08   0.08     0.18   0.18   0.21    -0.17  -0.23  -0.21
                     25                     26                     27
                      A                      A                      A
 Frequencies --    357.7185               372.3454               402.7110
 Red. masses --      3.1802                 3.5027                 2.6352
 Frc consts  --      0.2398                 0.2861                 0.2518
 IR Inten    --      5.7665                 8.4978                 1.5639
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.11  -0.04   0.01     0.00   0.00   0.00     0.00   0.04   0.01
     2   6    -0.01  -0.08   0.06     0.00   0.00   0.00     0.03   0.01   0.04
     3   6     0.11   0.17  -0.02     0.00   0.00   0.00     0.05  -0.04   0.00
     4   1     0.45   0.25  -0.08     0.01   0.00   0.00     0.00  -0.05  -0.04
     5   1    -0.11   0.47  -0.06     0.00   0.01   0.00     0.06  -0.06  -0.02
     6   1     0.11   0.12   0.00     0.00   0.00   0.00     0.11  -0.07   0.02
     7   6     0.13  -0.06   0.04     0.00   0.00   0.00    -0.04   0.00  -0.02
     8   1     0.21   0.08  -0.03     0.00   0.00   0.00    -0.07  -0.11  -0.04
     9   1     0.09  -0.07   0.04     0.00   0.00   0.00    -0.08   0.05  -0.04
    10   1     0.25  -0.18   0.14     0.00   0.00   0.00    -0.10   0.05  -0.05
    11   6    -0.13  -0.01  -0.01     0.00   0.00   0.00    -0.03   0.03   0.00
    12   8    -0.13   0.03   0.13     0.00   0.00   0.00    -0.03   0.00   0.03
    13   7    -0.04  -0.01  -0.05     0.00   0.00   0.00     0.05   0.02  -0.04
    14   1    -0.04  -0.04  -0.03    -0.01   0.01   0.00     0.06  -0.03   0.01
    15   1     0.00  -0.01  -0.07    -0.01   0.01   0.01     0.08   0.00  -0.10
    16  29     0.03   0.00   0.00    -0.01   0.02   0.00     0.01   0.00   0.00
    17   1    -0.01   0.00   0.00    -0.10   0.14  -0.08    -0.11   0.06  -0.08
    18   1    -0.03   0.00  -0.01     0.12   0.12   0.13     0.54   0.05   0.10
    19   1     0.00  -0.01   0.00     0.10   0.33  -0.01     0.14   0.21  -0.02
    20   6    -0.01   0.00   0.00     0.07   0.16   0.00     0.20  -0.01  -0.03
    21   6    -0.01   0.00   0.00    -0.02   0.11  -0.10    -0.06   0.05  -0.09
    22   1    -0.01   0.00   0.00    -0.18  -0.17   0.10     0.08  -0.03   0.00
    23   6    -0.01   0.00   0.00    -0.17  -0.02   0.09     0.07   0.09  -0.01
    24   1    -0.02   0.00   0.00    -0.35   0.12   0.23     0.20   0.08   0.07
    25   8     0.00   0.00   0.00    -0.05  -0.14   0.12    -0.03  -0.01   0.02
    26   6     0.00   0.00   0.00     0.02  -0.04  -0.14    -0.10   0.00  -0.04
    27   1    -0.01   0.02   0.02     0.07   0.07   0.04     0.20  -0.38  -0.11
    28   7     0.01   0.00   0.00    -0.01  -0.07   0.04    -0.07   0.01   0.02
    29   6     0.00   0.00   0.00     0.09  -0.10  -0.08    -0.08  -0.03   0.04
    30   8     0.00   0.00   0.00     0.14   0.04  -0.06    -0.07  -0.09   0.09
    31   1     0.01   0.00   0.00    -0.14   0.12   0.28     0.02  -0.02   0.06
    32   1    -0.01  -0.01   0.01    -0.16  -0.22   0.10     0.05   0.26  -0.01
    33  17     0.00   0.00   0.00     0.00  -0.01   0.00     0.00  -0.01   0.00
    34   1    -0.03  -0.12   0.06     0.00   0.00   0.00     0.03   0.00   0.04
    35   1    -0.16  -0.06   0.06     0.00   0.00   0.00    -0.02   0.04   0.04
    36   8     0.03  -0.03  -0.16     0.00   0.00   0.00     0.01  -0.01  -0.03
    37   1     0.21  -0.01  -0.05     0.00   0.00   0.00     0.05  -0.08   0.01
    38   1     0.00   0.00   0.00     0.02   0.03  -0.16    -0.17   0.00  -0.02
    39   1     0.02   0.01  -0.01     0.00  -0.22   0.17    -0.01  -0.02   0.01
    40   1     0.00   0.00  -0.01     0.08   0.08   0.13    -0.08   0.03   0.03
                     28                     29                     30
                      A                      A                      A
 Frequencies --    413.5509               459.7621               467.2878
 Red. masses --      2.8035                 2.7308                 2.3866
 Frc consts  --      0.2825                 0.3401                 0.3070
 IR Inten    --      4.2718                26.4482                 1.9035
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.10   0.02     0.02  -0.13   0.08     0.00   0.02  -0.01
     2   6     0.09   0.05   0.12    -0.08   0.06   0.16     0.01  -0.01  -0.02
     3   6     0.15  -0.11   0.02     0.00  -0.04  -0.01     0.00   0.00   0.00
     4   1    -0.01  -0.13  -0.11    -0.10  -0.05  -0.15     0.01   0.01   0.02
     5   1     0.18  -0.20  -0.05    -0.03  -0.08  -0.11     0.01   0.01   0.02
     6   1     0.33  -0.20   0.06     0.20  -0.13   0.03    -0.03   0.02   0.00
     7   6    -0.12   0.02  -0.05     0.01   0.13  -0.05     0.00  -0.02   0.01
     8   1    -0.18  -0.29  -0.10     0.08   0.11  -0.17    -0.01  -0.02   0.02
     9   1    -0.22   0.16  -0.11     0.01   0.40  -0.13     0.00  -0.06   0.02
    10   1    -0.27   0.15  -0.16     0.10  -0.08  -0.17    -0.02   0.01   0.02
    11   6    -0.07   0.06  -0.02    -0.02  -0.15  -0.01     0.00   0.02   0.00
    12   8    -0.07  -0.01   0.06    -0.03   0.02  -0.09     0.00   0.00   0.01
    13   7     0.09   0.04  -0.06     0.01  -0.02   0.12     0.00   0.00  -0.01
    14   1     0.12  -0.04   0.03     0.03   0.20  -0.07     0.00  -0.02   0.01
    15   1     0.11  -0.01  -0.16    -0.07   0.09   0.36     0.00  -0.01  -0.04
    16  29    -0.03  -0.01   0.02     0.01   0.01   0.00     0.00   0.00   0.00
    17   1     0.05  -0.03   0.03    -0.03   0.01   0.03    -0.12   0.02   0.18
    18   1    -0.20  -0.02  -0.03     0.05   0.00  -0.03     0.19  -0.01  -0.18
    19   1    -0.06  -0.07   0.01    -0.01  -0.05   0.00    -0.12  -0.35   0.03
    20   6    -0.07   0.00   0.01     0.01  -0.03   0.00     0.00  -0.15   0.00
    21   6     0.03  -0.02   0.03    -0.02   0.00   0.02    -0.07   0.02   0.17
    22   1    -0.02   0.00   0.00    -0.03   0.06   0.00    -0.21   0.38  -0.01
    23   6    -0.01  -0.04   0.00    -0.01   0.03   0.00    -0.04   0.17  -0.02
    24   1    -0.06  -0.03  -0.02     0.03   0.01  -0.03     0.13   0.03  -0.17
    25   8     0.00   0.01  -0.01     0.00  -0.01   0.00     0.00  -0.02   0.03
    26   6     0.04   0.01   0.01    -0.01  -0.01   0.00     0.00  -0.03  -0.05
    27   1    -0.07   0.15   0.03     0.01  -0.07  -0.02     0.01  -0.32  -0.16
    28   7     0.01  -0.01   0.00     0.00   0.00   0.00    -0.01  -0.04   0.01
    29   6     0.03   0.02  -0.02     0.00  -0.01  -0.01     0.02  -0.04  -0.09
    30   8     0.03   0.04  -0.04     0.01   0.01   0.00     0.07   0.07  -0.04
    31   1    -0.03   0.02  -0.02     0.02   0.01   0.03     0.05   0.13   0.21
    32   1    -0.01  -0.10   0.00    -0.01   0.06  -0.03    -0.04   0.27  -0.20
    33  17     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.10   0.03   0.12    -0.12   0.07   0.15     0.02  -0.01  -0.02
    35   1    -0.03   0.10   0.10     0.14  -0.09  -0.03    -0.02   0.02   0.01
    36   8     0.02  -0.04  -0.08     0.03  -0.01  -0.11     0.00   0.00   0.01
    37   1     0.13  -0.20   0.02     0.14   0.38  -0.13    -0.01  -0.06   0.02
    38   1     0.07   0.01   0.00     0.01   0.00  -0.01     0.14   0.04  -0.11
    39   1    -0.02   0.01   0.01     0.00  -0.02   0.02    -0.02  -0.12   0.09
    40   1     0.01  -0.01   0.00     0.02   0.01   0.01     0.06   0.04   0.06
                     31                     32                     33
                      A                      A                      A
 Frequencies --    538.7985               553.3251               563.5965
 Red. masses --      3.4410                 3.2215                 3.7467
 Frc consts  --      0.5886                 0.5811                 0.7012
 IR Inten    --     31.8193                17.3869                43.4556
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.11   0.07    -0.01  -0.02  -0.04    -0.03  -0.02  -0.09
     2   6     0.05   0.00  -0.04     0.01   0.01   0.02     0.07   0.04   0.03
     3   6     0.03  -0.01   0.03     0.04  -0.01   0.01     0.12  -0.02   0.04
     4   1     0.05   0.00   0.05     0.02  -0.01  -0.01     0.09  -0.03   0.01
     5   1     0.05   0.01   0.08     0.03  -0.02  -0.02     0.12  -0.05   0.00
     6   1    -0.04   0.00   0.02     0.09  -0.01   0.02     0.19  -0.03   0.05
     7   6    -0.01  -0.04   0.01     0.00   0.02  -0.01    -0.01   0.05  -0.01
     8   1    -0.05  -0.09   0.05    -0.01  -0.02  -0.02    -0.04  -0.08  -0.02
     9   1    -0.04  -0.14   0.04    -0.01   0.07  -0.02    -0.04   0.10  -0.03
    10   1    -0.08   0.09   0.06    -0.01   0.02  -0.03    -0.08   0.11  -0.06
    11   6    -0.02   0.13  -0.06     0.01  -0.04   0.01     0.02  -0.05   0.00
    12   8    -0.03  -0.07  -0.13     0.02   0.02   0.03     0.03   0.03   0.05
    13   7    -0.14  -0.07   0.26    -0.04   0.00  -0.05    -0.19  -0.06  -0.02
    14   1    -0.19  -0.08   0.25    -0.10  -0.08  -0.01    -0.29  -0.12  -0.01
    15   1    -0.29  -0.11   0.20     0.00  -0.03  -0.11    -0.27  -0.09  -0.07
    16  29     0.02   0.01  -0.02    -0.01  -0.01   0.01    -0.01  -0.01  -0.01
    17   1    -0.01   0.03   0.00     0.04   0.10   0.04    -0.12  -0.01  -0.01
    18   1     0.03   0.03  -0.01     0.07   0.11  -0.07    -0.02   0.00  -0.01
    19   1     0.03   0.03  -0.01     0.05   0.04  -0.04     0.01  -0.03   0.00
    20   6     0.01   0.02  -0.01     0.04   0.08  -0.04    -0.05  -0.02   0.02
    21   6    -0.01   0.01   0.00     0.05   0.06   0.04    -0.08  -0.01  -0.02
    22   1    -0.03   0.01   0.01    -0.17   0.09   0.04     0.01   0.02   0.00
    23   6    -0.02   0.02   0.01    -0.07   0.04   0.03    -0.01   0.04   0.01
    24   1    -0.04   0.03   0.01    -0.21   0.08   0.02     0.05   0.02   0.01
    25   8     0.02   0.01  -0.02     0.03   0.12  -0.09    -0.01  -0.08   0.05
    26   6     0.00  -0.03   0.00     0.04  -0.14  -0.02    -0.02   0.05  -0.04
    27   1     0.01  -0.01   0.01     0.05   0.06  -0.04    -0.05  -0.05   0.07
    28   7     0.06  -0.02  -0.02     0.14  -0.18  -0.04     0.21   0.19  -0.08
    29   6    -0.02   0.00   0.02    -0.12   0.03   0.00     0.02  -0.05   0.01
    30   8    -0.03  -0.01   0.02    -0.11   0.01   0.07     0.03  -0.09   0.04
    31   1     0.06  -0.05  -0.03     0.28   0.00   0.01    -0.07   0.01   0.09
    32   1    -0.02  -0.01   0.00    -0.05  -0.16  -0.06    -0.02   0.12   0.03
    33  17     0.00   0.01   0.00     0.00   0.01   0.00     0.00   0.01   0.00
    34   1     0.04  -0.04  -0.04     0.04   0.04   0.02     0.14   0.09   0.03
    35   1    -0.04   0.12   0.23     0.00  -0.03  -0.11     0.00  -0.02  -0.20
    36   8     0.04  -0.02  -0.11    -0.02   0.01   0.04    -0.05   0.01   0.05
    37   1     0.19  -0.58   0.10    -0.09   0.20  -0.04    -0.19   0.24  -0.08
    38   1    -0.01  -0.06   0.01     0.13  -0.22  -0.01    -0.08   0.08  -0.04
    39   1     0.05  -0.08   0.05     0.08  -0.40   0.20     0.34   0.21  -0.20
    40   1     0.16   0.02   0.01     0.43   0.01   0.09     0.17   0.05  -0.16
                     34                     35                     36
                      A                      A                      A
 Frequencies --    572.8095               596.9418               600.1577
 Red. masses --      3.6545                 1.8384                 2.4998
 Frc consts  --      0.7065                 0.3860                 0.5305
 IR Inten    --     26.2825                50.7443                63.4647
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.01   0.08    -0.03   0.01   0.00    -0.10   0.02   0.02
     2   6    -0.06  -0.04  -0.03    -0.02  -0.01   0.04    -0.12  -0.05   0.17
     3   6    -0.12   0.02  -0.04     0.01   0.00   0.00     0.00   0.01   0.00
     4   1    -0.10   0.02  -0.01     0.03   0.01  -0.02     0.09   0.04  -0.11
     5   1    -0.11   0.04   0.00    -0.03   0.02  -0.05    -0.18   0.10  -0.22
     6   1    -0.20   0.03  -0.06     0.07  -0.01   0.01     0.25  -0.01   0.02
     7   6     0.01  -0.04   0.01     0.00   0.00   0.00     0.00  -0.02   0.01
     8   1     0.04   0.08   0.02     0.01   0.00  -0.02     0.07   0.01  -0.08
     9   1     0.04  -0.10   0.03     0.00   0.05  -0.02     0.02   0.21  -0.06
    10   1     0.07  -0.10   0.05     0.02  -0.04  -0.02     0.11  -0.23  -0.09
    11   6    -0.03   0.05   0.00     0.02   0.01   0.00     0.08   0.05   0.01
    12   8    -0.03  -0.02  -0.03     0.02  -0.01  -0.04     0.08  -0.03  -0.13
    13   7     0.22   0.05  -0.01    -0.04   0.01  -0.01    -0.05   0.05  -0.09
    14   1     0.38   0.21  -0.07    -0.07  -0.07   0.05    -0.07  -0.20   0.12
    15   1     0.24   0.12   0.14     0.02  -0.03  -0.09     0.15  -0.05  -0.33
    16  29    -0.06  -0.01   0.02     0.01   0.00  -0.01     0.00  -0.01   0.00
    17   1    -0.06   0.02   0.02     0.12  -0.02   0.05    -0.05   0.01  -0.02
    18   1    -0.02   0.03  -0.05    -0.09   0.01  -0.04     0.03   0.00   0.01
    19   1     0.01  -0.03  -0.01    -0.08  -0.07   0.01     0.03   0.02   0.00
    20   6    -0.03   0.01   0.00     0.01   0.02  -0.01    -0.01  -0.01   0.00
    21   6    -0.02   0.01   0.01     0.11   0.00   0.06    -0.04   0.00  -0.02
    22   1    -0.06   0.06   0.02    -0.04   0.00  -0.01     0.01   0.00   0.00
    23   6    -0.03   0.04   0.01     0.03  -0.05  -0.02    -0.01   0.02   0.01
    24   1    -0.04   0.04   0.00    -0.03  -0.04  -0.03     0.01   0.01   0.01
    25   8    -0.02  -0.02   0.02    -0.05   0.00  -0.01     0.02   0.00   0.01
    26   6     0.01   0.00  -0.05     0.03   0.05  -0.04    -0.01  -0.01   0.01
    27   1    -0.03   0.02   0.03     0.01   0.17  -0.10    -0.01  -0.06   0.04
    28   7     0.24   0.11  -0.09    -0.06   0.04   0.01     0.03   0.00   0.00
    29   6    -0.04  -0.03  -0.01    -0.07  -0.04  -0.10     0.03   0.01   0.03
    30   8    -0.02  -0.09   0.07    -0.01  -0.07   0.08     0.01   0.02  -0.02
    31   1     0.06   0.08   0.18     0.27   0.40   0.64    -0.09  -0.13  -0.20
    32   1    -0.03   0.01  -0.02     0.05  -0.15  -0.08    -0.02   0.06   0.03
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.13  -0.07  -0.03    -0.01  -0.01   0.04    -0.10  -0.05   0.18
    35   1     0.02   0.01   0.19    -0.04   0.00  -0.01    -0.17  -0.01   0.00
    36   8     0.04   0.00  -0.05     0.01   0.01   0.01     0.05   0.04   0.07
    37   1     0.14  -0.22   0.07     0.00  -0.09   0.03     0.02  -0.44   0.15
    38   1     0.02   0.02  -0.06     0.18   0.18  -0.12    -0.06  -0.05   0.03
    39   1     0.31   0.04  -0.09    -0.08   0.08  -0.02     0.07   0.00  -0.03
    40   1     0.31   0.07  -0.11    -0.16   0.04   0.01     0.02  -0.03  -0.02
                     37                     38                     39
                      A                      A                      A
 Frequencies --    639.9983               666.3421               699.6588
 Red. masses --      1.3980                 1.6093                 1.7771
 Frc consts  --      0.3374                 0.4210                 0.5126
 IR Inten    --     59.2456                51.8201               143.4704
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.08  -0.03     0.00   0.01   0.01     0.05  -0.07   0.00
     2   6     0.00   0.01   0.01     0.00   0.00   0.00     0.02   0.01  -0.03
     3   6     0.01   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
     4   1    -0.01  -0.01  -0.01     0.00   0.00   0.00    -0.05  -0.01   0.01
     5   1     0.01  -0.02  -0.01     0.00   0.00   0.00     0.04  -0.03   0.05
     6   1     0.04  -0.01   0.01     0.00   0.00   0.00    -0.07   0.00  -0.01
     7   6     0.00   0.03   0.00     0.00   0.00   0.00     0.00   0.02  -0.01
     8   1     0.01   0.03  -0.02     0.00   0.00   0.00     0.00   0.05   0.01
     9   1     0.01   0.09  -0.02     0.00  -0.01   0.00     0.00  -0.01   0.00
    10   1     0.02  -0.01  -0.03     0.00   0.00   0.00     0.00   0.03   0.01
    11   6     0.01  -0.01  -0.02     0.00   0.01   0.00    -0.01  -0.11  -0.01
    12   8     0.02   0.04   0.06     0.00  -0.01   0.00    -0.01   0.05   0.03
    13   7     0.01  -0.08  -0.03     0.00  -0.01  -0.01     0.00   0.14   0.08
    14   1     0.11   0.23  -0.25     0.04   0.03  -0.02    -0.37  -0.35   0.35
    15   1    -0.21   0.05   0.27    -0.02   0.00   0.02     0.48   0.00  -0.31
    16  29     0.00   0.01   0.00    -0.01   0.00   0.00     0.00  -0.01   0.00
    17   1     0.01   0.00   0.00    -0.01   0.01  -0.05     0.00   0.00  -0.01
    18   1     0.00   0.00   0.00     0.05   0.01   0.02     0.00  -0.01   0.01
    19   1     0.00   0.00   0.00     0.08   0.08  -0.02     0.01   0.01   0.00
    20   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00  -0.01   0.00
    21   6     0.00   0.00   0.00    -0.05   0.00  -0.04    -0.01   0.00  -0.01
    22   1     0.00   0.00   0.00     0.05  -0.04   0.00     0.02  -0.01   0.00
    23   6     0.00   0.00   0.00    -0.01   0.01   0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.02   0.03     0.01   0.00   0.01
    25   8     0.00   0.00   0.00     0.02  -0.04  -0.07     0.00  -0.01  -0.01
    26   6     0.00  -0.01   0.00    -0.02  -0.04   0.09     0.00   0.01   0.02
    27   1     0.00   0.00   0.00     0.00  -0.07   0.08     0.00  -0.02   0.02
    28   7    -0.01  -0.01   0.00     0.05  -0.02   0.08     0.01   0.01  -0.01
    29   6    -0.01   0.00   0.00     0.00  -0.01   0.04     0.02   0.00   0.02
    30   8     0.00   0.00   0.00    -0.02   0.09  -0.07     0.00   0.01  -0.01
    31   1     0.02   0.01   0.02     0.46   0.19   0.52     0.06   0.04   0.10
    32   1     0.00  -0.01   0.00    -0.02   0.06   0.06    -0.01   0.02   0.02
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.02   0.05   0.01     0.00   0.00   0.00     0.00   0.01  -0.03
    35   1     0.05  -0.07  -0.02     0.00   0.01   0.02     0.07  -0.08  -0.14
    36   8    -0.04   0.07  -0.01     0.01  -0.01   0.00    -0.04   0.05  -0.05
    37   1    -0.12  -0.82   0.13     0.02   0.06   0.00    -0.06  -0.40   0.02
    38   1     0.00  -0.01   0.00    -0.10  -0.04   0.11    -0.02  -0.01   0.03
    39   1     0.00   0.00   0.00     0.28   0.20  -0.28    -0.03   0.00   0.02
    40   1    -0.01  -0.01   0.00    -0.27  -0.30  -0.09     0.05   0.01   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --    708.9467               763.4677               773.3121
 Red. masses --      1.5706                 3.5082                 3.9391
 Frc consts  --      0.4651                 1.2048                 1.3879
 IR Inten    --    163.1605               101.5602               103.0053
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01  -0.01    -0.04  -0.04   0.03    -0.01   0.00   0.00
     2   6    -0.01   0.00   0.01     0.07   0.02  -0.10     0.00   0.00  -0.01
     3   6     0.00   0.00   0.00     0.06  -0.01   0.01     0.01   0.00   0.00
     4   1     0.01   0.00  -0.01     0.01  -0.03   0.09     0.00   0.00   0.01
     5   1    -0.02   0.01  -0.02     0.17  -0.05   0.18     0.01   0.00   0.01
     6   1     0.02   0.00   0.00    -0.14   0.00  -0.01    -0.01   0.00   0.00
     7   6     0.00  -0.01   0.00     0.00   0.06  -0.02     0.00   0.01   0.00
     8   1     0.00  -0.01   0.00    -0.05   0.04   0.06     0.00   0.00   0.00
     9   1     0.00   0.01   0.00    -0.02  -0.13   0.03     0.00  -0.01   0.00
    10   1     0.00  -0.02  -0.01    -0.07   0.23   0.07    -0.01   0.02   0.00
    11   6     0.01   0.02   0.00    -0.09  -0.14   0.22    -0.01   0.00   0.01
    12   8     0.01  -0.01   0.00    -0.15   0.02  -0.15    -0.01   0.00  -0.01
    13   7     0.00  -0.01  -0.01    -0.04  -0.02  -0.10    -0.01  -0.01   0.00
    14   1     0.04   0.04  -0.04     0.05   0.04  -0.11     0.01   0.02  -0.02
    15   1    -0.06   0.00   0.03    -0.04   0.01  -0.05    -0.02   0.00   0.02
    16  29     0.00   0.00   0.01     0.00   0.00   0.01     0.00   0.01  -0.01
    17   1     0.02   0.00  -0.03     0.00   0.00   0.00    -0.06  -0.01  -0.05
    18   1     0.00  -0.03   0.04     0.00   0.00   0.00    -0.01  -0.08   0.07
    19   1     0.03   0.02  -0.01     0.00   0.00   0.00     0.01   0.00   0.02
    20   6    -0.01  -0.02   0.00     0.00   0.00   0.00    -0.04  -0.07   0.03
    21   6    -0.02   0.00  -0.02     0.00   0.00   0.00    -0.05  -0.01  -0.05
    22   1     0.05  -0.04  -0.01     0.00   0.00   0.00     0.03   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.05   0.01
    24   1     0.04  -0.01   0.01     0.00   0.00   0.00     0.01   0.06   0.05
    25   8    -0.01  -0.06  -0.04     0.01  -0.01   0.00    -0.16   0.11  -0.06
    26   6    -0.01   0.03   0.07     0.00   0.00   0.00     0.08   0.01  -0.02
    27   1    -0.01  -0.04   0.03     0.00   0.01   0.00    -0.04  -0.12   0.08
    28   7    -0.05   0.04  -0.11     0.00   0.01  -0.01     0.03  -0.13   0.05
    29   6     0.05   0.03   0.09     0.00  -0.01   0.00     0.19   0.23   0.05
    30   8    -0.01   0.00  -0.05     0.00   0.01   0.00     0.07  -0.22   0.00
    31   1     0.23   0.16   0.37     0.02  -0.03   0.00    -0.37   0.64   0.22
    32   1     0.00   0.05   0.04     0.00  -0.01   0.00    -0.05   0.14   0.07
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.01     0.02  -0.02  -0.10     0.00   0.00  -0.01
    35   1    -0.01   0.01   0.01     0.00  -0.05  -0.13     0.00   0.00   0.00
    36   8     0.00  -0.01   0.01     0.15   0.08   0.09     0.01   0.00   0.01
    37   1    -0.01   0.05  -0.01     0.60  -0.18   0.42     0.03   0.00   0.02
    38   1    -0.07  -0.10   0.13     0.00   0.00   0.00    -0.05  -0.16   0.08
    39   1    -0.39  -0.19   0.33    -0.03  -0.01   0.03     0.10  -0.07  -0.06
    40   1     0.55   0.27   0.04     0.04   0.03   0.00    -0.18  -0.14   0.04
                     43                     44                     45
                      A                      A                      A
 Frequencies --    854.0322               882.4970               920.2184
 Red. masses --      3.0925                 2.3659                 2.7666
 Frc consts  --      1.3289                 1.0856                 1.3803
 IR Inten    --      6.7634                 2.2622                10.3464
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.22   0.03     0.00   0.00   0.00    -0.02   0.01   0.01
     2   6    -0.01  -0.08  -0.08     0.00   0.00   0.00    -0.01  -0.01  -0.01
     3   6     0.10  -0.04   0.03     0.00   0.00   0.00     0.01  -0.01   0.00
     4   1     0.14  -0.04   0.17     0.00   0.00   0.00     0.03   0.00   0.02
     5   1     0.15  -0.03   0.16     0.00   0.00   0.00     0.00   0.01   0.01
     6   1    -0.08   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     7   6    -0.07   0.20  -0.01     0.00   0.00   0.00     0.00   0.01   0.00
     8   1    -0.03   0.45   0.03     0.00   0.00   0.00    -0.01   0.04   0.01
     9   1     0.04   0.18   0.02     0.00   0.00   0.00     0.00  -0.02   0.01
    10   1     0.04   0.08   0.04     0.00   0.00   0.00     0.00   0.02   0.02
    11   6     0.00   0.23  -0.04     0.00   0.00   0.00     0.00  -0.01   0.00
    12   8     0.00  -0.06   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    13   7    -0.02   0.03  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.17   0.00  -0.06     0.00   0.00   0.01     0.03   0.00   0.01
    15   1     0.35   0.11   0.06     0.01   0.00   0.00     0.00   0.00  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.30  -0.02   0.17    -0.13   0.05   0.12
    18   1     0.00   0.00   0.00    -0.01   0.15  -0.21     0.25   0.35  -0.25
    19   1     0.00   0.00   0.00    -0.17  -0.22   0.07     0.13   0.07  -0.09
    20   6     0.00   0.00   0.00     0.05   0.07   0.01     0.03   0.18  -0.06
    21   6     0.00   0.00   0.00     0.03   0.01   0.09    -0.13  -0.01   0.12
    22   1     0.00   0.00   0.00    -0.18   0.17   0.03     0.03   0.06  -0.04
    23   6     0.00   0.00   0.00     0.05  -0.07   0.01     0.05  -0.16  -0.02
    24   1     0.00   0.00   0.00    -0.02  -0.13  -0.15     0.24  -0.36  -0.25
    25   8     0.00   0.00   0.00     0.00  -0.05  -0.03    -0.02   0.06   0.00
    26   6     0.00   0.00   0.00    -0.08  -0.04  -0.18    -0.11  -0.03   0.14
    27   1     0.00   0.00   0.00     0.06   0.21  -0.25     0.03  -0.08  -0.02
    28   7     0.00   0.00   0.00    -0.01   0.04   0.02     0.01  -0.01  -0.01
    29   6     0.00   0.00   0.00     0.08   0.08   0.18     0.02  -0.01  -0.11
    30   8     0.00   0.00   0.00    -0.04   0.00  -0.04     0.09  -0.03  -0.01
    31   1     0.01  -0.01   0.00     0.09  -0.05   0.06    -0.22   0.23  -0.02
    32   1     0.00   0.00   0.00     0.09  -0.24  -0.22     0.05   0.01  -0.10
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.02   0.00  -0.10     0.00   0.00   0.00    -0.02  -0.03   0.00
    35   1    -0.31  -0.29   0.29     0.00   0.00   0.00    -0.02   0.01   0.00
    36   8     0.01  -0.05   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.02   0.10   0.00     0.00   0.00   0.00    -0.02   0.00  -0.01
    38   1     0.00   0.00   0.00    -0.27  -0.18  -0.07    -0.08  -0.04   0.14
    39   1    -0.01   0.00   0.01     0.25  -0.10  -0.03     0.04   0.01  -0.04
    40   1     0.00   0.01   0.00    -0.24   0.17   0.08     0.30  -0.17  -0.09
                     46                     47                     48
                      A                      A                      A
 Frequencies --    923.0736               971.6438               973.8195
 Red. masses --      2.4833                 1.1831                 1.1421
 Frc consts  --      1.2467                 0.6581                 0.6381
 IR Inten    --      3.2654                 1.6162                 3.0137
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.15  -0.11  -0.10     0.03  -0.01  -0.03     0.00   0.00   0.00
     2   6     0.06   0.07   0.06    -0.03   0.01  -0.01     0.00   0.00   0.00
     3   6    -0.10   0.06  -0.04    -0.01   0.04   0.06     0.00   0.00   0.00
     4   1    -0.28   0.03  -0.18    -0.21   0.01  -0.30     0.00   0.00   0.00
     5   1    -0.05  -0.05  -0.09    -0.03  -0.11  -0.18     0.00   0.00   0.00
     6   1     0.02  -0.04  -0.01     0.42  -0.19   0.15     0.00   0.00   0.00
     7   6     0.04  -0.10   0.05    -0.03  -0.01  -0.07     0.00   0.00   0.00
     8   1     0.10  -0.32  -0.14    -0.06   0.39   0.17     0.00   0.00   0.00
     9   1    -0.03   0.25  -0.07     0.17  -0.40   0.08     0.00   0.00   0.00
    10   1     0.03  -0.24  -0.16     0.09  -0.01   0.18     0.00   0.00   0.00
    11   6    -0.06   0.16   0.01    -0.01   0.02   0.00     0.00   0.00   0.00
    12   8    -0.09  -0.03   0.00    -0.02   0.00   0.00     0.00   0.00   0.00
    13   7    -0.02   0.01   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    14   1    -0.40  -0.07  -0.10    -0.07   0.00  -0.02     0.00   0.00   0.00
    15   1     0.03   0.04   0.05     0.01   0.01   0.03     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.02   0.00   0.01     0.00   0.00   0.00    -0.03   0.42  -0.02
    18   1     0.02   0.03  -0.02     0.00   0.00   0.00    -0.10  -0.25   0.32
    19   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.14   0.41  -0.10
    20   6     0.00   0.02  -0.01     0.00   0.00   0.00    -0.01  -0.04  -0.07
    21   6    -0.01   0.00   0.01     0.00   0.00   0.00     0.00  -0.02   0.00
    22   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.19   0.41   0.07
    23   6     0.00  -0.02   0.00     0.00   0.00   0.00     0.01  -0.02   0.07
    24   1     0.02  -0.03  -0.02     0.00   0.00   0.00     0.09  -0.24  -0.28
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.01   0.00   0.01     0.00   0.00   0.00     0.02  -0.01  -0.01
    27   1     0.00  -0.01   0.00     0.00   0.00   0.00    -0.02   0.06   0.20
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    29   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.01
    30   8     0.01   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    31   1    -0.02   0.02   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    32   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.03   0.00  -0.21
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.20   0.34   0.02     0.25  -0.26   0.11     0.00   0.00   0.00
    35   1     0.13  -0.11  -0.07     0.08   0.01  -0.04     0.00   0.00   0.00
    36   8     0.04  -0.02   0.05     0.01   0.00   0.01     0.00   0.00   0.00
    37   1     0.24   0.06   0.16     0.04   0.01   0.03     0.00   0.00   0.00
    38   1    -0.01   0.00   0.01     0.00   0.00   0.00     0.02   0.00  -0.02
    39   1     0.01   0.00  -0.01     0.00   0.00   0.00    -0.02   0.02   0.01
    40   1     0.02  -0.01  -0.01     0.00   0.00   0.00    -0.04   0.02   0.01
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1005.5682              1007.3914              1012.8623
 Red. masses --      1.5197                 1.4656                 2.0549
 Frc consts  --      0.9054                 0.8763                 1.2421
 IR Inten    --      6.1250                 2.3451                 5.6073
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02  -0.01  -0.04    -0.09  -0.08   0.14
     2   6     0.00   0.00   0.00     0.05  -0.08   0.02     0.11   0.06   0.04
     3   6     0.00   0.00   0.00    -0.11  -0.06   0.00    -0.07   0.10  -0.05
     4   1    -0.01   0.00   0.00     0.31   0.03   0.01    -0.44   0.03  -0.24
     5   1     0.01   0.00   0.00    -0.46   0.22  -0.34     0.13  -0.14   0.04
     6   1     0.00   0.00   0.00     0.15   0.14  -0.03    -0.04  -0.12   0.01
     7   6     0.00   0.00   0.00     0.06   0.10  -0.01     0.09   0.00  -0.02
     8   1     0.00  -0.01   0.00    -0.08  -0.20   0.06    -0.05  -0.31   0.06
     9   1     0.00   0.00   0.00    -0.15  -0.05   0.01    -0.10  -0.20   0.02
    10   1     0.00   0.01   0.00    -0.19   0.49   0.04    -0.15   0.39   0.05
    11   6     0.00   0.00   0.00    -0.01   0.01   0.00     0.03   0.00  -0.02
    12   8     0.00   0.00   0.00    -0.02   0.00   0.00     0.05   0.00  -0.01
    13   7     0.00   0.00   0.00     0.02   0.00   0.02    -0.07   0.00  -0.06
    14   1     0.01   0.00   0.00    -0.07  -0.01  -0.01     0.11   0.06  -0.04
    15   1     0.00   0.00   0.00    -0.01   0.00   0.03     0.19   0.05  -0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.03  -0.23   0.03     0.00   0.00   0.00    -0.01   0.04   0.00
    18   1    -0.18  -0.06   0.00     0.00   0.00   0.00     0.05   0.04  -0.02
    19   1    -0.12   0.04   0.01     0.00   0.00   0.00     0.03   0.00  -0.01
    20   6     0.09   0.05  -0.04     0.00   0.00   0.00    -0.02   0.00   0.00
    21   6    -0.04  -0.09   0.02     0.00   0.00   0.00    -0.02   0.02   0.01
    22   1     0.20   0.06  -0.04     0.00   0.00   0.00     0.02  -0.03  -0.01
    23   6    -0.11  -0.01   0.02     0.00   0.00   0.00     0.01  -0.02  -0.01
    24   1     0.33  -0.23  -0.09     0.00   0.00   0.00     0.02  -0.02  -0.01
    25   8     0.01  -0.02   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    26   6     0.05   0.06  -0.02     0.00   0.00   0.00     0.03   0.02  -0.01
    27   1     0.10   0.40  -0.21     0.00   0.01   0.00    -0.02  -0.10   0.05
    28   7     0.02  -0.04  -0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    29   6     0.00   0.01   0.03     0.00   0.00   0.00     0.00   0.00   0.01
    30   8    -0.02   0.01   0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    31   1     0.04  -0.05   0.01     0.00   0.00   0.00     0.02  -0.03   0.00
    32   1    -0.17   0.56   0.20     0.00   0.00   0.00     0.01  -0.01   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.20  -0.17   0.07     0.09  -0.13   0.08
    35   1     0.00   0.00   0.01     0.03  -0.01  -0.05    -0.22  -0.11   0.27
    36   8     0.00   0.00   0.00     0.01   0.00   0.01    -0.01  -0.01  -0.03
    37   1     0.00   0.00   0.00     0.03   0.01   0.03    -0.12  -0.02  -0.09
    38   1     0.10   0.10  -0.05     0.00   0.00   0.00     0.07   0.03  -0.03
    39   1    -0.08  -0.01   0.03     0.00   0.00   0.00    -0.03  -0.01   0.01
    40   1    -0.09   0.00   0.02     0.00   0.00   0.00    -0.04   0.02   0.01
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1014.9404              1100.4116              1107.2347
 Red. masses --      2.1730                 2.3832                 2.5309
 Frc consts  --      1.3188                 1.7003                 1.8281
 IR Inten    --      3.9073               104.9369                74.8142
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.02  -0.03    -0.02   0.00  -0.01     0.22   0.03   0.16
     2   6    -0.02  -0.01  -0.01     0.00   0.00   0.00    -0.05   0.01   0.06
     3   6     0.01  -0.02   0.01     0.00   0.00   0.00     0.01  -0.05  -0.02
     4   1     0.09   0.00   0.05    -0.01   0.00  -0.01     0.16  -0.03   0.18
     5   1    -0.03   0.03  -0.01     0.01  -0.01   0.00    -0.03   0.08   0.07
     6   1     0.01   0.03   0.00     0.01  -0.01   0.00    -0.17   0.09  -0.07
     7   6    -0.02   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.04
     8   1     0.01   0.06  -0.01     0.00  -0.01   0.00    -0.05   0.07   0.08
     9   1     0.02   0.04   0.00     0.00   0.01   0.00     0.02  -0.18   0.02
    10   1     0.03  -0.07  -0.01     0.00   0.00   0.00     0.00   0.07   0.09
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.03   0.00
    12   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    13   7     0.01   0.00   0.01     0.01   0.00   0.01    -0.14   0.00  -0.14
    14   1    -0.02  -0.01   0.00     0.02   0.00   0.01    -0.24   0.04  -0.22
    15   1    -0.04  -0.01   0.01     0.00   0.00   0.01     0.07   0.07  -0.05
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.07   0.16   0.01    -0.29   0.18   0.00    -0.02   0.01   0.00
    18   1     0.25   0.21  -0.12    -0.19  -0.12   0.02    -0.01  -0.01   0.00
    19   1     0.16  -0.01  -0.05    -0.21  -0.17   0.12    -0.02  -0.01   0.01
    20   6    -0.09   0.03   0.02     0.05  -0.06   0.06     0.00   0.00   0.00
    21   6    -0.11   0.08   0.03    -0.02   0.09  -0.05     0.00   0.01   0.00
    22   1     0.11  -0.14  -0.07    -0.10   0.05   0.02    -0.01   0.00   0.00
    23   6     0.03  -0.11  -0.05     0.06  -0.03   0.00     0.00   0.00   0.00
    24   1     0.12  -0.15  -0.07    -0.07  -0.02  -0.07     0.00   0.00   0.00
    25   8     0.01  -0.04   0.01     0.02  -0.03   0.01     0.00   0.00   0.00
    26   6     0.16   0.10  -0.07    -0.09   0.21   0.03    -0.01   0.01   0.00
    27   1    -0.10  -0.46   0.21     0.05   0.22  -0.18     0.00   0.02  -0.01
    28   7     0.03  -0.06  -0.01     0.10  -0.16  -0.02     0.01  -0.01   0.00
    29   6    -0.01   0.02   0.07    -0.01  -0.01  -0.02     0.00   0.00   0.00
    30   8    -0.06   0.01   0.02    -0.01   0.01   0.00     0.00   0.00   0.00
    31   1     0.13  -0.15   0.01    -0.01   0.00   0.02     0.00   0.00   0.00
    32   1     0.01   0.01   0.00     0.10  -0.21  -0.16     0.01  -0.01  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.02   0.02  -0.01     0.02   0.02   0.00    -0.32  -0.26   0.08
    35   1     0.05   0.03  -0.05    -0.03  -0.01  -0.01     0.58   0.17   0.15
    36   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.01  -0.04
    37   1     0.02   0.00   0.02    -0.01   0.00   0.00     0.07   0.00   0.02
    38   1     0.39   0.18  -0.16    -0.36   0.36   0.04    -0.03   0.02   0.01
    39   1    -0.13  -0.01   0.06    -0.27   0.05   0.04    -0.02   0.00   0.00
    40   1    -0.23   0.09   0.07     0.07  -0.29  -0.08     0.01  -0.02  -0.01
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1154.2407              1161.9442              1166.0137
 Red. masses --      2.0734                 1.6916                 1.4522
 Frc consts  --      1.6275                 1.3456                 1.1633
 IR Inten    --     13.9682                37.5692               206.8164
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.11   0.06   0.06     0.00   0.00   0.00     0.01   0.00   0.05
     2   6     0.16  -0.13   0.01     0.00   0.00  -0.01     0.02   0.05  -0.11
     3   6    -0.07   0.03  -0.05     0.00   0.00   0.00    -0.03  -0.04   0.07
     4   1    -0.16   0.02  -0.11     0.01   0.00   0.00     0.19   0.02  -0.07
     5   1    -0.05  -0.02  -0.07    -0.01   0.00  -0.01    -0.23   0.06  -0.22
     6   1    -0.12  -0.01  -0.05     0.02   0.00   0.00     0.28   0.05   0.07
     7   6    -0.11   0.07   0.05     0.00   0.00   0.00    -0.02  -0.03   0.03
     8   1     0.05   0.33  -0.08     0.00   0.00   0.00     0.06  -0.01  -0.09
     9   1     0.11   0.33   0.00     0.00   0.01   0.00     0.02   0.14  -0.02
    10   1     0.13  -0.31  -0.03     0.00  -0.01  -0.01     0.03  -0.20  -0.10
    11   6     0.01  -0.05   0.03     0.00   0.00   0.00     0.01  -0.02   0.02
    12   8     0.01   0.01   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    13   7    -0.03   0.01  -0.03    -0.01   0.00   0.00    -0.10  -0.01  -0.01
    14   1     0.10  -0.03   0.06     0.03   0.01   0.00     0.41   0.18   0.02
    15   1    -0.34  -0.09  -0.17     0.03   0.00   0.00     0.50   0.06  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.01   0.00     0.31   0.28  -0.01    -0.02  -0.01   0.00
    18   1     0.00   0.00   0.00    -0.08  -0.17   0.16     0.00   0.01  -0.01
    19   1     0.00   0.00   0.00    -0.05   0.05   0.03     0.00  -0.01   0.00
    20   6     0.00   0.00   0.00     0.00  -0.08   0.01     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.05   0.15   0.06     0.00  -0.01   0.00
    22   1     0.00   0.00   0.00     0.26  -0.22  -0.11    -0.01   0.01   0.01
    23   6     0.00   0.00   0.00    -0.04  -0.06  -0.07     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.18  -0.08   0.04    -0.01   0.00   0.00
    25   8     0.00   0.00   0.00     0.01  -0.02   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.12   0.04  -0.01     0.01   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.12   0.07     0.00  -0.01   0.00
    28   7     0.00   0.00   0.00    -0.02  -0.02   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.01   0.01   0.01     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.06   0.05   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.07   0.18   0.14     0.00  -0.01  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.34  -0.17   0.06     0.01   0.02  -0.01     0.24   0.29  -0.13
    35   1    -0.37  -0.12   0.11     0.01   0.00   0.00     0.07   0.04   0.15
    36   8    -0.03   0.00  -0.03     0.00   0.00   0.00    -0.02   0.00  -0.02
    37   1     0.07   0.01   0.02     0.00   0.00   0.00     0.02   0.00   0.00
    38   1     0.00   0.00   0.00     0.20  -0.12  -0.02    -0.02   0.00   0.01
    39   1     0.00   0.00   0.00     0.51  -0.29  -0.12    -0.03   0.01   0.01
    40   1     0.01   0.00   0.00     0.13   0.04   0.03    -0.01   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1193.0742              1215.2771              1232.2183
 Red. masses --      2.3654                 1.2690                 1.3763
 Frc consts  --      1.9838                 1.1042                 1.2313
 IR Inten    --     93.1053               186.4522                83.1403
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.02  -0.07
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.02   0.10
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.06
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.02   0.10
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.08   0.02   0.11
     6   1     0.00   0.00   0.00    -0.01   0.00   0.00    -0.24   0.03  -0.09
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.04
     8   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.08   0.07
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.11   0.01
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.06   0.08
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.05  -0.02
    12   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01   0.01
    13   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.07  -0.01   0.05
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.66   0.17   0.20
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.24  -0.06  -0.15
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.37   0.35  -0.05     0.02   0.12  -0.01     0.01   0.00  -0.01
    18   1    -0.19  -0.07  -0.06    -0.07  -0.04   0.00     0.01   0.02  -0.01
    19   1    -0.28  -0.31   0.18    -0.07  -0.04   0.04     0.00  -0.02   0.00
    20   6     0.06  -0.05   0.10     0.02  -0.01   0.01     0.00   0.00   0.01
    21   6    -0.06   0.15  -0.10    -0.02   0.04   0.00     0.01   0.00  -0.01
    22   1     0.07   0.01  -0.04     0.05  -0.06  -0.02     0.00   0.02   0.00
    23   6    -0.01  -0.07  -0.01     0.00  -0.01  -0.02     0.00   0.00   0.01
    24   1     0.11  -0.17  -0.11     0.03  -0.02   0.00     0.01  -0.02  -0.01
    25   8    -0.04   0.06  -0.01     0.00   0.01   0.00     0.00   0.00   0.00
    26   6     0.15  -0.14   0.01    -0.02  -0.04   0.06     0.00   0.00   0.00
    27   1     0.06   0.20  -0.22     0.02   0.02  -0.03     0.00  -0.02   0.00
    28   7    -0.06   0.08   0.04     0.09   0.01  -0.05     0.00   0.00   0.00
    29   6    -0.01  -0.05  -0.01    -0.02  -0.03  -0.04     0.00   0.00   0.00
    30   8     0.01  -0.01   0.01     0.02   0.00   0.00     0.00   0.00   0.00
    31   1     0.13  -0.11  -0.01    -0.05   0.07   0.00     0.00   0.00   0.00
    32   1    -0.02   0.11  -0.05    -0.01   0.01   0.02     0.00   0.02  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.08   0.12
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.06  -0.45
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    37   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.09   0.01   0.06
    38   1     0.02  -0.14   0.04    -0.05  -0.35   0.19    -0.01   0.00   0.00
    39   1    -0.02   0.19  -0.07    -0.26  -0.06   0.24     0.01  -0.01   0.00
    40   1     0.29  -0.12  -0.07    -0.68   0.39   0.15     0.01   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1233.7723              1243.2908              1259.2067
 Red. masses --      1.7495                 1.8388                 1.7264
 Frc consts  --      1.5690                 1.6746                 1.6128
 IR Inten    --     14.2351               137.2236                22.7274
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.05  -0.04   0.04    -0.02  -0.06   0.04
     2   6     0.00   0.00  -0.01    -0.09  -0.04  -0.08     0.06   0.15   0.06
     3   6     0.00   0.00   0.00     0.02   0.04   0.06    -0.02  -0.08  -0.02
     4   1     0.00   0.00  -0.01    -0.08   0.02  -0.11     0.26  -0.02   0.15
     5   1     0.00   0.00  -0.01     0.06  -0.10  -0.04    -0.19   0.18  -0.02
     6   1     0.02   0.00   0.01     0.22  -0.13   0.12    -0.07   0.20  -0.10
     7   6     0.00   0.00   0.00     0.05   0.02   0.03    -0.03  -0.05  -0.09
     8   1     0.00  -0.01  -0.01     0.01  -0.23  -0.02    -0.06   0.18   0.08
     9   1     0.00   0.01   0.00    -0.13   0.08  -0.02     0.19  -0.36   0.04
    10   1     0.00   0.00  -0.01    -0.09   0.14  -0.07     0.11  -0.07   0.16
    11   6     0.00   0.00   0.00     0.03   0.05   0.08     0.01   0.02   0.03
    12   8     0.00   0.00   0.00     0.07   0.00   0.00     0.04   0.00   0.00
    13   7     0.01   0.00   0.00     0.01   0.03  -0.01     0.03   0.02  -0.01
    14   1    -0.05  -0.01  -0.02     0.19  -0.05   0.14    -0.05  -0.09   0.06
    15   1    -0.02   0.01   0.01    -0.35  -0.10  -0.19    -0.31  -0.06  -0.07
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.26   0.01  -0.16     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.17   0.24  -0.19     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.03  -0.33   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.07   0.03   0.09     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.13   0.01  -0.13     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.01   0.37   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.06  -0.04   0.10     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.19  -0.27  -0.19     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.03  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.02   0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.06  -0.31  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    28   7    -0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.01   0.00  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    30   8    -0.02   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.09   0.10   0.01    -0.01   0.01   0.00    -0.01   0.01   0.00
    32   1    -0.06   0.29  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00  -0.01    -0.16   0.02  -0.10     0.07   0.42   0.01
    35   1     0.00   0.01   0.04    -0.08  -0.13  -0.32    -0.32  -0.17   0.01
    36   8     0.00   0.00   0.00    -0.12  -0.02  -0.07    -0.05  -0.01  -0.03
    37   1    -0.01   0.00  -0.01     0.49   0.06   0.28     0.19   0.02   0.11
    38   1    -0.24  -0.08   0.09     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.11  -0.09  -0.02    -0.01   0.00   0.00     0.00   0.00   0.00
    40   1    -0.01   0.04   0.02    -0.01   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1273.1562              1281.7239              1284.0561
 Red. masses --      1.7422                 1.5837                 1.5882
 Frc consts  --      1.6638                 1.5329                 1.5429
 IR Inten    --     96.5676               103.2888                90.9534
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.00     0.09  -0.05   0.07    -0.01   0.01  -0.01
     2   6     0.00   0.00   0.00    -0.03   0.03  -0.04     0.00   0.00   0.01
     3   6     0.00   0.00   0.00    -0.01  -0.01   0.04     0.00   0.00  -0.01
     4   1     0.00   0.00   0.00     0.04   0.01  -0.05    -0.01   0.00   0.01
     5   1     0.00   0.00   0.00    -0.05  -0.01  -0.05     0.01   0.00   0.01
     6   1     0.01   0.00   0.00     0.15  -0.01   0.06    -0.02   0.00  -0.01
     7   6     0.00   0.00   0.00     0.02   0.00   0.00     0.00   0.00   0.00
     8   1     0.00  -0.01   0.00     0.00  -0.09   0.00     0.00   0.01   0.00
     9   1     0.00   0.00   0.00    -0.01  -0.05   0.00     0.00   0.01   0.00
    10   1     0.00   0.00   0.00     0.00   0.03   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00    -0.02   0.01  -0.05     0.00   0.00   0.01
    12   8    -0.01   0.00   0.00    -0.08  -0.01   0.00     0.01   0.00   0.00
    13   7     0.00   0.00   0.00    -0.01   0.04  -0.01     0.00  -0.01   0.00
    14   1     0.02   0.00   0.02     0.28  -0.04   0.19    -0.03   0.01  -0.03
    15   1    -0.02  -0.01  -0.02    -0.42  -0.12  -0.26     0.07   0.02   0.04
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.19  -0.12  -0.03     0.00   0.03   0.01    -0.08   0.18   0.07
    18   1    -0.07  -0.02  -0.04     0.01   0.00   0.01     0.01  -0.03   0.06
    19   1    -0.08  -0.01   0.03     0.01   0.00   0.00     0.03   0.02  -0.02
    20   6     0.03   0.00   0.01     0.00   0.00   0.00    -0.01   0.00  -0.01
    21   6    -0.09  -0.03  -0.06     0.01   0.01   0.01     0.05   0.03   0.06
    22   1    -0.14   0.05   0.05     0.03  -0.02  -0.01     0.12  -0.13  -0.06
    23   6     0.05   0.02   0.02    -0.01   0.00  -0.01    -0.04  -0.01  -0.04
    24   1    -0.13   0.04  -0.04     0.02   0.00   0.01     0.09   0.01   0.07
    25   8     0.10  -0.08   0.00     0.01   0.00   0.00     0.09  -0.06  -0.02
    26   6     0.07   0.05   0.05     0.00  -0.02  -0.01     0.01  -0.09  -0.05
    27   1     0.03   0.13  -0.09     0.00  -0.02   0.01    -0.01  -0.05   0.05
    28   7    -0.05   0.00   0.00     0.01   0.00   0.00     0.02   0.02   0.03
    29   6    -0.02   0.04  -0.05     0.00   0.01   0.00     0.00   0.04  -0.01
    30   8    -0.07   0.03   0.03    -0.01   0.00   0.00    -0.07   0.03   0.02
    31   1    -0.40   0.40   0.01    -0.04   0.04   0.00    -0.46   0.46  -0.02
    32   1     0.07  -0.15  -0.10    -0.01   0.02   0.02    -0.06   0.07   0.11
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.01   0.00  -0.01    -0.22   0.08  -0.09     0.03  -0.02   0.01
    35   1    -0.01  -0.01  -0.01    -0.17  -0.18  -0.14     0.03   0.03   0.02
    36   8     0.01   0.00   0.00     0.10   0.01   0.03    -0.01   0.00   0.00
    37   1    -0.04  -0.01  -0.02    -0.50  -0.08  -0.31     0.07   0.01   0.04
    38   1     0.33  -0.29   0.12    -0.06   0.04  -0.02    -0.28   0.10  -0.06
    39   1     0.38  -0.23  -0.09    -0.08   0.06   0.01    -0.39   0.31   0.06
    40   1     0.04   0.13   0.07     0.01  -0.04  -0.02     0.07  -0.19  -0.09
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1343.6265              1349.0085              1399.1100
 Red. masses --      1.4037                 1.6177                 1.4057
 Frc consts  --      1.4931                 1.7345                 1.6213
 IR Inten    --     14.4890                 1.8866                 0.9891
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.13  -0.07   0.08     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.09   0.05  -0.04     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.03  -0.02  -0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.09   0.01  -0.02     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.03   0.01   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.01   0.07  -0.03     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.05  -0.01   0.04     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.08   0.06  -0.11     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.10   0.17   0.01     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.02  -0.15  -0.02     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.01   0.07   0.03     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.01  -0.01  -0.01     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.03   0.02  -0.01     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.04  -0.08   0.06     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.20  -0.01  -0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.35   0.02  -0.16    -0.01   0.00   0.00    -0.03   0.88  -0.07
    18   1    -0.08   0.03  -0.09     0.00   0.00   0.00     0.03   0.14  -0.15
    19   1    -0.06  -0.08   0.06     0.00   0.00   0.00     0.04  -0.08   0.04
    20   6     0.03   0.00   0.04     0.00   0.00   0.00     0.01   0.03   0.05
    21   6    -0.05   0.00  -0.06     0.00   0.00   0.00     0.01  -0.17   0.00
    22   1    -0.04   0.05   0.04     0.00   0.00   0.00    -0.04  -0.08  -0.03
    23   6     0.02   0.01   0.04     0.00   0.00   0.00    -0.01   0.03  -0.05
    24   1    -0.03  -0.05  -0.10     0.00   0.00   0.00    -0.05   0.14   0.12
    25   8     0.01   0.01  -0.02     0.00   0.00   0.00     0.00  -0.01   0.01
    26   6    -0.11  -0.07   0.01     0.00   0.00   0.00     0.00   0.02   0.01
    27   1     0.03   0.02  -0.12     0.00   0.00   0.00     0.03   0.03  -0.18
    28   7     0.03   0.01   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    29   6     0.03  -0.01   0.07     0.00   0.00   0.00     0.00   0.02  -0.01
    30   8     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.14   0.15  -0.02     0.00   0.00   0.00     0.04  -0.05   0.01
    32   1     0.04  -0.06  -0.11     0.00   0.00   0.00    -0.04   0.04   0.16
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00  -0.01   0.00     0.12  -0.38   0.07     0.00   0.00   0.00
    35   1     0.01   0.00   0.00     0.58   0.13  -0.50     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00  -0.01  -0.02     0.00   0.00   0.00
    37   1     0.00   0.00   0.00    -0.12  -0.03  -0.09     0.00   0.00   0.00
    38   1     0.65   0.32  -0.32    -0.01   0.00   0.01     0.05   0.02   0.00
    39   1    -0.20   0.10   0.08     0.00   0.00   0.00     0.06  -0.05  -0.02
    40   1    -0.05  -0.07  -0.04     0.00   0.00   0.00    -0.01   0.03   0.02
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1409.1952              1419.3575              1435.4694
 Red. masses --      1.3185                 1.5219                 1.4116
 Frc consts  --      1.5426                 1.8065                 1.7138
 IR Inten    --     12.9387                25.8822                48.3016
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.02   0.01    -0.03   0.02   0.03     0.05   0.06   0.02
     2   6    -0.13   0.01  -0.01     0.03  -0.14   0.04    -0.03   0.05  -0.01
     3   6     0.02  -0.01  -0.06    -0.01   0.04   0.00     0.01  -0.02  -0.01
     4   1     0.06  -0.02   0.20    -0.08   0.02  -0.02     0.00  -0.02   0.04
     5   1     0.13   0.01   0.18     0.03  -0.08  -0.05    -0.01   0.08   0.08
     6   1    -0.04  -0.04  -0.05    -0.01  -0.11   0.04     0.04   0.05  -0.02
     7   6     0.03   0.00   0.01     0.01  -0.01  -0.06     0.01  -0.01   0.02
     8   1    -0.02  -0.10   0.04    -0.07   0.20   0.15     0.02  -0.03  -0.01
     9   1    -0.11  -0.01   0.00     0.00   0.04  -0.06    -0.04   0.01   0.00
    10   1    -0.02   0.01  -0.06    -0.03   0.19   0.14    -0.02  -0.02  -0.04
    11   6     0.01   0.00   0.05     0.02   0.03   0.11     0.02   0.04   0.12
    12   8     0.00   0.00  -0.01    -0.01   0.00  -0.01    -0.01   0.00  -0.01
    13   7     0.00   0.03  -0.01     0.00  -0.01  -0.01     0.01  -0.06   0.00
    14   1     0.05  -0.03   0.06    -0.07  -0.02  -0.03    -0.22   0.04  -0.20
    15   1    -0.18  -0.03  -0.08     0.02   0.02   0.04     0.32   0.06   0.18
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.00   0.01
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.82   0.01   0.16     0.01   0.73  -0.17     0.04  -0.22   0.07
    35   1     0.10   0.04   0.23     0.27   0.11  -0.19    -0.51  -0.20  -0.49
    36   8     0.01   0.00  -0.02     0.00  -0.01  -0.05     0.00  -0.01  -0.05
    37   1    -0.14  -0.02  -0.10    -0.27  -0.05  -0.20    -0.26  -0.05  -0.20
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.02   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1437.0317              1447.6589              1461.3179
 Red. masses --      1.2957                 1.3752                 1.2551
 Frc consts  --      1.5765                 1.6980                 1.5791
 IR Inten    --     13.0659                30.4358                13.7866
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
     5   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.01   0.01  -0.01
     6   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    11   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.02   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.02   0.00   0.01     0.01   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.60   0.05  -0.13     0.55   0.01  -0.13    -0.01  -0.10   0.01
    18   1    -0.06   0.01  -0.08    -0.06   0.02  -0.07     0.16   0.13  -0.24
    19   1    -0.12   0.04   0.05    -0.05   0.04   0.03     0.19   0.33  -0.03
    20   6     0.03  -0.01   0.01     0.02   0.00   0.01    -0.03  -0.07   0.04
    21   6    -0.10   0.01   0.04    -0.08   0.00   0.02     0.00   0.04   0.00
    22   1    -0.12  -0.04   0.04    -0.07  -0.01   0.03    -0.26   0.40   0.00
    23   6     0.03   0.00   0.00     0.02   0.00   0.01     0.05  -0.10  -0.04
    24   1    -0.04  -0.02  -0.07    -0.06  -0.01  -0.05    -0.27   0.20   0.28
    25   8     0.01   0.01  -0.01     0.00  -0.04   0.02     0.00   0.00   0.00
    26   6     0.09  -0.03   0.00    -0.01   0.04  -0.09    -0.01  -0.02   0.01
    27   1     0.03   0.06   0.02     0.02   0.03  -0.04    -0.01   0.26  -0.18
    28   7    -0.02  -0.01  -0.03     0.02   0.00   0.05     0.01   0.00   0.00
    29   6     0.00  -0.04   0.02    -0.01   0.08  -0.06     0.00   0.01   0.00
    30   8    -0.01   0.01   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    31   1    -0.08   0.10  -0.01     0.15  -0.17   0.02    -0.01   0.01   0.00
    32   1     0.02  -0.06   0.04     0.03  -0.02  -0.02    -0.03   0.40   0.20
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1    -0.03  -0.01  -0.04    -0.01   0.00  -0.01     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.02   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.52   0.39  -0.02     0.01  -0.59   0.15     0.01   0.04  -0.02
    39   1     0.17  -0.14  -0.05    -0.24   0.24   0.03    -0.04   0.01   0.02
    40   1    -0.05   0.15   0.05     0.15  -0.24  -0.08    -0.03   0.01   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1461.9145              1479.6360              1480.8858
 Red. masses --      1.2749                 1.2342                 1.2415
 Frc consts  --      1.6054                 1.5920                 1.6041
 IR Inten    --     15.7696                 9.2302                 8.2742
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01  -0.01     0.00   0.00   0.00     0.01   0.00  -0.01
     2   6     0.03  -0.03   0.02     0.00   0.00   0.00     0.01   0.03   0.00
     3   6    -0.10   0.03  -0.05     0.00   0.00   0.00    -0.07   0.01  -0.04
     4   1     0.37   0.11   0.23     0.00   0.00   0.00     0.26   0.06   0.15
     5   1     0.26  -0.23   0.30     0.00   0.00   0.00     0.17  -0.11   0.26
     6   1     0.45  -0.17   0.06     0.00   0.00   0.00     0.34  -0.04   0.02
     7   6    -0.02   0.08   0.00     0.00   0.00   0.00     0.02  -0.11   0.00
     8   1    -0.06  -0.29  -0.10     0.00   0.00   0.00     0.08   0.41   0.12
     9   1     0.08  -0.31   0.12     0.00   0.00   0.00    -0.01   0.45  -0.17
    10   1     0.18  -0.25  -0.05     0.00   0.00   0.00    -0.23   0.36   0.14
    11   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00  -0.01  -0.02
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.02  -0.02     0.00   0.00   0.00     0.03   0.00   0.02
    15   1     0.05   0.00   0.01     0.00   0.00   0.00    -0.01   0.00  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.01  -0.02   0.01     0.00   0.00   0.00
    18   1     0.00   0.00  -0.01     0.21   0.19  -0.31     0.00   0.00   0.00
    19   1     0.01   0.01   0.00     0.32   0.40  -0.06     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.05  -0.08   0.06     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    22   1    -0.01   0.01   0.00     0.24  -0.26   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.04   0.06   0.03     0.00   0.00   0.00
    24   1    -0.01   0.01   0.01     0.19  -0.16  -0.20     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
    27   1     0.00   0.01   0.00    -0.02   0.32  -0.31     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00  -0.03   0.01     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.03   0.04   0.00     0.00   0.00   0.00
    32   1     0.00   0.01   0.01     0.02  -0.27  -0.19     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.12   0.05  -0.03     0.00   0.00   0.00    -0.06  -0.10   0.02
    35   1     0.02   0.02  -0.01     0.00   0.00   0.00    -0.08  -0.02   0.07
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    37   1    -0.01   0.00  -0.01     0.00   0.00   0.00     0.04   0.01   0.03
    38   1     0.00   0.00   0.00    -0.04  -0.05   0.03     0.00   0.00   0.00
    39   1     0.00   0.00   0.00    -0.02   0.02   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1519.2757              1520.8043              1531.4644
 Red. masses --      2.0207                 2.5027                 1.0412
 Frc consts  --      2.7480                 3.4104                 1.4388
 IR Inten    --    113.5755               170.1477                 0.4278
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.05  -0.16     0.00  -0.01  -0.04     0.00   0.00   0.00
     2   6     0.03   0.03   0.02     0.01   0.01   0.00     0.00   0.01   0.00
     3   6     0.00  -0.02   0.01     0.00  -0.01   0.00    -0.02  -0.01   0.03
     4   1    -0.12  -0.03  -0.15    -0.03  -0.01  -0.04     0.26   0.08  -0.38
     5   1    -0.04   0.13   0.11    -0.01   0.03   0.03     0.16  -0.28  -0.01
     6   1     0.08   0.22  -0.04     0.02   0.05  -0.01    -0.14   0.29  -0.07
     7   6    -0.02   0.00   0.00     0.00   0.00   0.00     0.03   0.01  -0.03
     8   1     0.01  -0.09  -0.07     0.00  -0.02  -0.01    -0.29  -0.05   0.44
     9   1     0.16   0.06   0.01     0.03   0.01   0.00    -0.37   0.14  -0.12
    10   1     0.03   0.01   0.11     0.01   0.00   0.02     0.24  -0.22   0.11
    11   6     0.06   0.03   0.20     0.01   0.01   0.05     0.00   0.00   0.00
    12   8    -0.02   0.00  -0.02     0.00   0.00  -0.01     0.00   0.00   0.00
    13   7    -0.01   0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.19   0.04   0.09     0.04   0.01   0.02    -0.01   0.01  -0.01
    15   1    -0.09  -0.05  -0.14     0.00  -0.01  -0.02     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01   0.00   0.00    -0.06   0.00   0.01     0.00   0.00   0.00
    18   1     0.01  -0.01   0.03    -0.04   0.04  -0.16     0.00   0.00   0.00
    19   1     0.02  -0.03  -0.01    -0.13   0.16   0.04     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.02  -0.02   0.01     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.02  -0.01     0.00   0.00   0.00
    22   1    -0.07   0.00   0.01     0.37   0.02  -0.06     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.02  -0.01   0.03     0.00   0.00   0.00
    24   1     0.01  -0.01  -0.01    -0.09   0.04   0.05     0.00   0.00   0.00
    25   8     0.00   0.02  -0.01     0.01  -0.10   0.05     0.00   0.00   0.00
    26   6     0.00   0.02  -0.02    -0.01  -0.11   0.08     0.00   0.00   0.00
    27   1     0.00   0.00  -0.01     0.01   0.02   0.06     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00  -0.03     0.00   0.00   0.00
    29   6     0.01  -0.05   0.02    -0.03   0.27  -0.12     0.00   0.00   0.00
    30   8     0.00   0.01   0.00     0.00  -0.03   0.01     0.00   0.00   0.00
    31   1    -0.05   0.06  -0.01     0.28  -0.35   0.04     0.00   0.00   0.00
    32   1     0.00   0.00   0.07     0.02   0.02  -0.38     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.35  -0.28   0.01    -0.08  -0.06   0.00     0.02  -0.06   0.02
    35   1     0.11   0.07   0.56     0.02   0.01   0.12    -0.01   0.00   0.00
    36   8    -0.02  -0.01  -0.07     0.00   0.00  -0.02     0.00   0.00   0.00
    37   1    -0.24  -0.04  -0.19    -0.06  -0.01  -0.05     0.00   0.00   0.00
    38   1     0.01  -0.08   0.02    -0.06   0.43  -0.12     0.00   0.00   0.00
    39   1    -0.01   0.02  -0.01     0.07  -0.12   0.03     0.00   0.00   0.00
    40   1     0.02  -0.01   0.00    -0.11   0.08   0.02     0.00   0.00   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1536.4929              1544.3902              1545.9531
 Red. masses --      1.1118                 1.0569                 1.0856
 Frc consts  --      1.5465                 1.4853                 1.5287
 IR Inten    --      8.5001                 4.3941                 0.1573
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.02  -0.03   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00  -0.03  -0.02     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.37  -0.10   0.01     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.08   0.41   0.39     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.38   0.24  -0.05     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.03   0.01   0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.06   0.16   0.19     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.38  -0.10  -0.02     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.01  -0.15  -0.25     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00  -0.02     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00  -0.02   0.02     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.02   0.01   0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00  -0.03   0.00     0.00   0.00   0.00    -0.06  -0.08   0.01
    18   1     0.16  -0.09   0.35     0.00   0.00   0.00    -0.30  -0.02  -0.19
    19   1     0.39  -0.31  -0.11     0.00   0.00   0.00     0.00   0.22   0.01
    20   6    -0.04   0.01   0.00     0.00   0.00   0.00     0.01   0.00   0.02
    21   6     0.00   0.02   0.00     0.00   0.00   0.00     0.02   0.02  -0.02
    22   1    -0.33  -0.33   0.10     0.00   0.00   0.00    -0.38   0.06   0.05
    23   6     0.03   0.02   0.00     0.00   0.00   0.00     0.00   0.02  -0.03
    24   1    -0.14  -0.13  -0.36     0.00   0.00   0.00     0.45  -0.13   0.01
    25   8     0.00  -0.02   0.01     0.00   0.00   0.00     0.00  -0.02   0.01
    26   6     0.00  -0.03   0.02     0.00   0.00   0.00    -0.01  -0.02   0.01
    27   1    -0.01   0.15  -0.28     0.00   0.00   0.00     0.01  -0.25  -0.11
    28   7     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.01   0.06  -0.03     0.00   0.00   0.00     0.00   0.04  -0.02
    30   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.06  -0.07   0.01     0.00   0.00   0.00     0.06  -0.07   0.01
    32   1    -0.01   0.17   0.21     0.00   0.00   0.00    -0.03  -0.31   0.51
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.05   0.06  -0.04     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.06   0.02  -0.03     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.03   0.01   0.02     0.00   0.00   0.00
    38   1    -0.01   0.08  -0.03     0.00   0.00   0.00     0.02   0.05  -0.02
    39   1     0.01  -0.02   0.00     0.00   0.00   0.00     0.02  -0.04   0.02
    40   1    -0.04   0.03   0.01     0.00   0.00   0.00    -0.01  -0.02  -0.01
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1552.1671              1552.4146              1558.2222
 Red. masses --      1.0447                 1.0603                 1.1055
 Frc consts  --      1.4829                 1.5055                 1.5815
 IR Inten    --     16.2278                 6.1446                 5.4786
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.02   0.03
     2   6     0.01   0.02  -0.03     0.00   0.00   0.00    -0.04  -0.04  -0.01
     3   6     0.02   0.01  -0.02     0.00   0.00   0.00     0.00  -0.03   0.01
     4   1    -0.19  -0.06   0.38     0.00   0.00   0.01    -0.11  -0.02  -0.31
     5   1    -0.16   0.22  -0.08     0.00   0.00   0.00     0.09   0.09   0.31
     6   1     0.09  -0.33   0.08     0.00   0.00   0.00     0.15   0.42  -0.09
     7   6    -0.01   0.00  -0.03     0.00   0.00   0.00    -0.03   0.01  -0.02
     8   1    -0.27  -0.26   0.28    -0.01  -0.01   0.00    -0.01  -0.30  -0.16
     9   1     0.03   0.31  -0.11     0.00   0.01   0.00     0.45   0.15   0.02
    10   1     0.29  -0.10   0.42     0.01   0.00   0.01     0.07   0.16   0.38
    11   6     0.00   0.00  -0.01     0.00   0.00   0.00    -0.01  -0.01  -0.04
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01   0.02  -0.02     0.00   0.00   0.00    -0.04   0.01  -0.03
    15   1     0.01  -0.01  -0.01     0.00   0.00   0.00     0.04   0.00   0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.10  -0.03  -0.01     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.22  -0.17   0.25     0.00   0.00   0.00
    19   1    -0.01   0.00   0.00     0.44  -0.16  -0.11     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.01   0.04   0.02     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.04   0.01   0.02     0.00   0.00   0.00
    22   1    -0.01  -0.01   0.00     0.25   0.31  -0.08     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.02  -0.02  -0.01     0.00   0.00   0.00
    24   1     0.00   0.00  -0.01     0.13   0.12   0.33     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.01     0.01  -0.15  -0.47     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.02  -0.18  -0.16     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.03  -0.08  -0.02     0.00   0.00   0.00     0.13   0.10  -0.01
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.09
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    37   1     0.01   0.00   0.01     0.00   0.00   0.00     0.05   0.01   0.04
    38   1     0.00   0.00   0.00    -0.05   0.01   0.01     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.04  -0.03  -0.01     0.00   0.00   0.00
    40   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1567.1350              1700.9475              1710.8941
 Red. masses --      1.0544                 1.0910                 1.1088
 Frc consts  --      1.5258                 1.8597                 1.9123
 IR Inten    --     26.9358                95.2850                98.4672
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02   0.01  -0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.02  -0.03   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.02  -0.01   0.03     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.02   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00    -0.02   0.01  -0.07     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.17  -0.49   0.47     0.01  -0.03   0.03
    15   1     0.00   0.00   0.00    -0.03   0.32   0.63    -0.01   0.02   0.04
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.07   0.01  -0.05     0.00   0.00   0.00     0.00   0.01   0.00
    18   1     0.49   0.08   0.20     0.00   0.00   0.00     0.05   0.01   0.01
    19   1    -0.08  -0.27   0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    20   6    -0.02  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.03   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.03   0.25  -0.03     0.00   0.00   0.00     0.01   0.00   0.00
    23   6    -0.02   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.35   0.00   0.23     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    26   6     0.00  -0.01   0.01     0.00   0.00   0.00     0.02   0.01   0.00
    27   1    -0.02   0.44   0.22     0.00   0.00   0.00     0.00   0.04   0.02
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.07  -0.01
    29   6     0.00   0.02  -0.01    -0.01   0.00   0.00     0.03  -0.01  -0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00   0.01
    31   1     0.03  -0.03   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    32   1     0.00  -0.32   0.15     0.00   0.00   0.00     0.00   0.00  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.01  -0.02   0.01     0.00   0.00   0.00
    35   1     0.00   0.00   0.00    -0.03  -0.01   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.03   0.02  -0.02     0.00   0.00   0.00    -0.02   0.01   0.01
    39   1    -0.04   0.04  -0.01     0.00   0.03  -0.03     0.03  -0.53   0.46
    40   1    -0.01   0.03   0.02     0.01   0.03   0.02    -0.21  -0.57  -0.36
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1772.9651              1814.2348              3110.6096
 Red. masses --      8.3719                 9.7188                 1.0759
 Frc consts  --     15.5051                18.8473                 6.1338
 IR Inten    --   1080.5923               604.7478                 2.5498
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.01    -0.06   0.01   0.06     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.01  -0.02  -0.01     0.00   0.00   0.00
     6   1    -0.01   0.00   0.00    -0.04   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
     9   1     0.00  -0.01   0.00    -0.01  -0.04   0.01     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.02   0.01  -0.02     0.00   0.00   0.00
    11   6     0.09   0.00  -0.02     0.70  -0.01  -0.11     0.00   0.00   0.00
    12   8    -0.06   0.00   0.01    -0.43   0.01   0.06     0.00   0.00   0.00
    13   7     0.01   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    14   1     0.00  -0.02   0.01    -0.13   0.10  -0.16     0.00   0.00   0.00
    15   1    -0.05   0.01   0.03     0.02  -0.07  -0.13     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.02   0.00   0.00     0.00   0.00   0.00     0.19   0.06   0.80
    18   1    -0.02  -0.01   0.00     0.00   0.00   0.00    -0.04   0.12   0.06
    19   1     0.01   0.01   0.00     0.00   0.00   0.00    -0.11  -0.01  -0.38
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.03
    21   6    -0.01   0.00   0.01     0.00   0.00   0.00    -0.02  -0.01  -0.07
    22   1     0.02   0.01   0.00     0.00   0.00   0.00    -0.05  -0.02  -0.26
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.02
    24   1    -0.05   0.02   0.02     0.01   0.00   0.00    -0.01  -0.04   0.02
    25   8    -0.07   0.04   0.02     0.01  -0.01   0.00     0.00   0.00   0.00
    26   6    -0.06  -0.04   0.05     0.01   0.01  -0.01     0.00   0.01   0.01
    27   1     0.00   0.00  -0.02     0.00   0.00   0.00     0.14   0.00   0.01
    28   7     0.01  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.59  -0.13  -0.26    -0.09   0.02   0.04     0.00   0.00   0.00
    30   8    -0.35   0.07   0.15     0.06  -0.01  -0.02     0.00   0.00   0.00
    31   1     0.28  -0.31   0.01    -0.04   0.04   0.00     0.00   0.00   0.00
    32   1     0.00   0.02  -0.03     0.00   0.00   0.00     0.06   0.00   0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01   0.01   0.00     0.05   0.05   0.02     0.00   0.00   0.00
    35   1     0.00   0.00   0.01    -0.03   0.00   0.01     0.00   0.00   0.00
    36   8    -0.01   0.00   0.00    -0.07   0.00  -0.01     0.00   0.00   0.00
    37   1     0.05   0.01   0.04     0.35   0.06   0.24     0.00   0.00   0.00
    38   1     0.00   0.03  -0.01    -0.01   0.00   0.00    -0.04  -0.07  -0.18
    39   1    -0.01   0.21  -0.18     0.01  -0.03   0.02     0.00   0.00   0.00
    40   1     0.02   0.31   0.17    -0.01  -0.04  -0.02     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3112.3884              3112.8728              3116.3092
 Red. masses --      1.0375                 1.0424                 1.0771
 Frc consts  --      5.9217                 5.9514                 6.1628
 IR Inten    --     40.8739                23.8863                22.0567
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.01     0.00   0.00   0.00     0.01  -0.02  -0.07
     3   6     0.01  -0.01   0.00     0.00   0.00   0.00    -0.02   0.01   0.00
     4   1    -0.03   0.17   0.01     0.00   0.00   0.00     0.05  -0.28  -0.02
     5   1    -0.12  -0.08   0.06     0.00   0.00   0.00     0.19   0.14  -0.10
     6   1     0.01  -0.03  -0.10     0.00   0.00   0.00    -0.01   0.02   0.08
     7   6     0.02  -0.04   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
     8   1    -0.53   0.14  -0.34     0.00   0.00   0.00    -0.15   0.04  -0.09
     9   1    -0.07   0.15   0.54     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.34   0.23  -0.17     0.00   0.00   0.00     0.10   0.06  -0.04
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.05   0.02   0.20     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.12  -0.33  -0.17     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.16   0.01   0.57     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.01   0.03  -0.03     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00  -0.02     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.10  -0.03  -0.45     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.01   0.01   0.03     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.05  -0.13   0.08     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.38   0.01  -0.02     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.26   0.02   0.04     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01  -0.02  -0.08     0.00   0.00   0.00    -0.16   0.20   0.85
    35   1    -0.01   0.02   0.00     0.00   0.00   0.00     0.02  -0.04   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00    -0.01  -0.02  -0.05     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   3119.5110              3121.6037              3140.4295
 Red. masses --      1.0491                 1.0451                 1.0836
 Frc consts  --      6.0152                 6.0003                 6.2962
 IR Inten    --     53.8324                25.1258                 5.7633
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00  -0.01  -0.03     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.04  -0.02   0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.12   0.59   0.04     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.39  -0.27   0.20     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.04  -0.11  -0.40     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.01   0.01   0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.09  -0.03   0.06     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.02  -0.05  -0.16     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.05  -0.03   0.02     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.09   0.03   0.38     0.00   0.00   0.00     0.06   0.02   0.25
    18   1     0.08  -0.20  -0.10     0.00   0.00   0.00     0.02  -0.05  -0.02
    19   1     0.08   0.00   0.28     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.01   0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.01   0.00  -0.03     0.00   0.00   0.00    -0.01   0.00  -0.02
    22   1     0.13   0.04   0.59     0.00   0.00   0.00     0.00   0.00   0.03
    23   6     0.02  -0.02  -0.03     0.00   0.00   0.00     0.01   0.00   0.00
    24   1     0.08   0.22  -0.13     0.00   0.00   0.00     0.01   0.03  -0.02
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.01   0.01     0.00   0.00   0.00    -0.02  -0.03  -0.07
    27   1    -0.21   0.01  -0.01     0.00   0.00   0.00    -0.04   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.42  -0.04  -0.05     0.00   0.00   0.00    -0.09  -0.01  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.07   0.09   0.37     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.02  -0.04   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.04  -0.07  -0.17     0.00   0.00   0.00     0.21   0.34   0.87
    39   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
                    100                    101                    102
                      A                      A                      A
 Frequencies --   3153.8644              3174.3209              3178.4471
 Red. masses --      1.0842                 1.1015                 1.0997
 Frc consts  --      6.3542                 6.5396                 6.5458
 IR Inten    --      3.1950                49.5492                 9.6995
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.08   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.01  -0.03   0.00     0.00   0.00   0.00
     5   1    -0.02  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00  -0.01     0.00  -0.01  -0.03     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.06  -0.01  -0.07     0.00   0.00   0.00
     8   1     0.02   0.00   0.01     0.59  -0.17   0.37     0.00   0.00   0.00
     9   1     0.00  -0.01  -0.02    -0.10   0.17   0.56     0.00   0.00   0.00
    10   1     0.01   0.01   0.00     0.24   0.18  -0.14     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.03
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.09  -0.21  -0.09
    19   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.09   0.00  -0.34
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.02   0.04
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.08   0.03   0.45
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.00  -0.05
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.08   0.04
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.36   0.01  -0.01
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.67   0.06   0.07
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.01   0.01   0.05    -0.02   0.02   0.10     0.00   0.00   0.00
    35   1    -0.35   0.93  -0.11     0.00  -0.01   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.02
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    103                    104                    105
                      A                      A                      A
 Frequencies --   3181.2052              3184.5778              3189.4009
 Red. masses --      1.1025                 1.0988                 1.1020
 Frc consts  --      6.5737                 6.5657                 6.6047
 IR Inten    --     40.0747                75.4092                37.9255
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
     3   6    -0.03  -0.08   0.02     0.00   0.00   0.00     0.00  -0.01  -0.01
     4   1    -0.15   0.64   0.05     0.00   0.00   0.00    -0.02   0.08   0.00
     5   1     0.56   0.37  -0.29     0.00   0.00   0.00     0.05   0.03  -0.02
     6   1    -0.01   0.00   0.06     0.00   0.00   0.00    -0.01   0.02   0.09
     7   6     0.01   0.00  -0.01     0.00   0.00   0.00    -0.06  -0.02   0.06
     8   1     0.01   0.00   0.00     0.00   0.00   0.00     0.06  -0.02   0.06
     9   1    -0.01   0.02   0.07     0.00   0.00   0.00     0.06  -0.16  -0.51
    10   1    -0.06  -0.04   0.03     0.00   0.00   0.00     0.62   0.44  -0.30
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.04   0.01   0.17     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.16   0.41   0.19     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.13   0.00   0.50     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.03  -0.03  -0.06     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00  -0.02     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.05   0.02   0.29     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.04   0.00  -0.03     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.03  -0.06   0.02     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.41  -0.01   0.01     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.44   0.04   0.04     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.01     0.00   0.00   0.00     0.02  -0.02  -0.09
    35   1     0.00   0.02   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.01   0.01   0.03     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    106                    107                    108
                      A                      A                      A
 Frequencies --   3194.6269              3209.9691              3234.4091
 Red. masses --      1.1023                 1.1007                 1.0974
 Frc consts  --      6.6284                 6.6823                 6.7638
 IR Inten    --     45.7260                32.2333                17.1876
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.03  -0.03  -0.08     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.05   0.26   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.25  -0.17   0.12     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.08   0.22   0.86     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.01   0.02   0.05     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.04  -0.03   0.02     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.03
    18   1     0.21  -0.60  -0.29     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.02   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.07   0.05   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.01   0.00   0.05     0.00   0.00   0.00    -0.05  -0.02  -0.17
    23   6    -0.01   0.00  -0.01     0.00   0.00   0.00    -0.04  -0.07   0.05
    24   1    -0.01  -0.02   0.01     0.00   0.00   0.00     0.29   0.79  -0.43
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.70   0.00   0.04     0.00   0.00   0.00     0.01   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.08   0.01   0.01     0.00   0.00   0.00     0.26   0.01   0.04
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.02   0.02   0.10     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3598.4371              3603.9286              3671.1960
 Red. masses --      1.0542                 1.0550                 1.0910
 Frc consts  --      8.0428                 8.0736                 8.6631
 IR Inten    --     40.6063                41.1355                72.5845
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00  -0.03   0.05     0.00   0.00   0.00     0.02  -0.07  -0.03
    14   1     0.15  -0.34  -0.35    -0.01   0.01   0.01    -0.27   0.54   0.61
    15   1    -0.09   0.77  -0.35     0.00  -0.03   0.02    -0.04   0.45  -0.22
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00    -0.03  -0.05  -0.01     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1    -0.01   0.01   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    39   1     0.02   0.02   0.03     0.40   0.49   0.59     0.00   0.00   0.00
    40   1     0.00   0.01  -0.02     0.00   0.23  -0.44     0.00   0.00   0.00
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3677.4630              3876.0936              3887.9855
 Red. masses --      1.0908                 1.0653                 1.0653
 Frc consts  --      8.6918                 9.4298                 9.4880
 IR Inten    --     77.6917               258.8946               226.1428
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00    -0.03  -0.04   0.04     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.02  -0.01   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.54   0.57  -0.62    -0.01  -0.01   0.01
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.01   0.05
    37   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.51  -0.17  -0.84
    38   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    39   1    -0.23  -0.29  -0.32     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.03   0.43  -0.76     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  6 and mass  12.00000
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  6 and mass  12.00000
 Atom    12 has atomic number  8 and mass  15.99491
 Atom    13 has atomic number  7 and mass  14.00307
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number 29 and mass  62.92960
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  7 and mass  14.00307
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number 17 and mass  34.96885
 Atom    34 has atomic number  1 and mass   1.00783
 Atom    35 has atomic number  1 and mass   1.00783
 Atom    36 has atomic number  8 and mass  15.99491
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number  1 and mass   1.00783
 Molecular mass:   332.05641 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3296.747369755.65555**********
           X            0.99985   0.01210  -0.01247
           Y           -0.01233   0.99976  -0.01812
           Z            0.01225   0.01827   0.99976
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02627     0.00888     0.00776
 Rotational constants (GHZ):           0.54743     0.18499     0.16164
 Zero-point vibrational energy     915101.2 (Joules/Mol)
                                  218.71443 (Kcal/Mol)
 Warning -- explicit consideration of  36 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     35.09    45.74    50.67    65.68    79.02
          (Kelvin)            113.67   131.96   142.14   170.90   189.74
                              206.39   226.56   254.55   287.22   294.60
                              309.57   332.58   345.47   359.86   385.72
                              392.90   407.96   428.08   454.93   514.68
                              535.72   579.41   595.01   661.49   672.32
                              775.21   796.11   810.89   824.14   858.86
                              863.49   920.81   958.72  1006.65  1020.01
                             1098.46  1112.62  1228.76  1269.71  1323.99
                             1328.10  1397.98  1401.11  1446.79  1449.41
                             1457.28  1460.27  1583.24  1593.06  1660.69
                             1671.78  1677.63  1716.57  1748.51  1772.89
                             1775.12  1788.82  1811.72  1831.79  1844.11
                             1847.47  1933.18  1940.92  2013.00  2027.52
                             2042.14  2065.32  2067.57  2082.86  2102.51
                             2103.37  2128.86  2130.66  2185.90  2188.10
                             2203.43  2210.67  2222.03  2224.28  2233.22
                             2233.58  2241.93  2254.75  2447.28  2461.59
                             2550.90  2610.28  4475.47  4478.03  4478.72
                             4483.67  4488.27  4491.29  4518.37  4537.70
                             4567.13  4573.07  4577.04  4581.89  4588.83
                             4596.35  4618.42  4653.59  5177.34  5185.24
                             5282.03  5291.04  5576.83  5593.94
 
 Zero-point correction=                           0.348544 (Hartree/Particle)
 Thermal correction to Energy=                    0.370862
 Thermal correction to Enthalpy=                  0.371806
 Thermal correction to Gibbs Free Energy=         0.294698
 Sum of electronic and zero-point Energies=          -2904.757260
 Sum of electronic and thermal Energies=             -2904.734941
 Sum of electronic and thermal Enthalpies=           -2904.733997
 Sum of electronic and thermal Free Energies=        -2904.811106
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  232.720             79.787            162.288
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.295
 Rotational               0.889              2.981             34.240
 Vibrational            230.942             73.825             83.376
 Vibration     1          0.593              1.985              6.240
 Vibration     2          0.594              1.983              5.714
 Vibration     3          0.594              1.982              5.511
 Vibration     4          0.595              1.979              4.997
 Vibration     5          0.596              1.976              4.632
 Vibration     6          0.600              1.963              3.915
 Vibration     7          0.602              1.955              3.623
 Vibration     8          0.604              1.950              3.478
 Vibration     9          0.609              1.934              3.120
 Vibration    10          0.612              1.921              2.919
 Vibration    11          0.616              1.910              2.757
 Vibration    12          0.621              1.894              2.580
 Vibration    13          0.628              1.871              2.361
 Vibration    14          0.638              1.840              2.137
 Vibration    15          0.640              1.833              2.090
 Vibration    16          0.645              1.818              1.999
 Vibration    17          0.653              1.793              1.870
 Vibration    18          0.657              1.779              1.802
 Vibration    19          0.663              1.763              1.730
 Vibration    20          0.673              1.732              1.608
 Vibration    21          0.676              1.723              1.577
 Vibration    22          0.682              1.704              1.512
 Vibration    23          0.691              1.678              1.431
 Vibration    24          0.703              1.643              1.330
 Vibration    25          0.733              1.559              1.132
 Vibration    26          0.744              1.529              1.070
 Vibration    27          0.768              1.464              0.953
 Vibration    28          0.777              1.441              0.914
 Vibration    29          0.818              1.339              0.767
 Vibration    30          0.825              1.323              0.745
 Vibration    31          0.894              1.164              0.568
 Vibration    32          0.909              1.132              0.537
 Vibration    33          0.919              1.110              0.517
 Vibration    34          0.929              1.090              0.499
 Vibration    35          0.955              1.038              0.455
 Vibration    36          0.958              1.031              0.449
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.280958-135       -135.551359       -312.118538
 Total V=0       0.585117D+25         24.767243         57.028684
 Vib (Bot)       0.870746-151       -151.060108       -347.828754
 Vib (Bot)    1  0.849078D+01          0.928948          2.138981
 Vib (Bot)    2  0.651176D+01          0.813699          1.873610
 Vib (Bot)    3  0.587685D+01          0.769145          1.771021
 Vib (Bot)    4  0.453015D+01          0.656112          1.510754
 Vib (Bot)    5  0.376211D+01          0.575432          1.324981
 Vib (Bot)    6  0.260703D+01          0.416146          0.958211
 Vib (Bot)    7  0.224102D+01          0.350446          0.806932
 Vib (Bot)    8  0.207783D+01          0.317611          0.731325
 Vib (Bot)    9  0.172096D+01          0.235770          0.542880
 Vib (Bot)   10  0.154518D+01          0.188978          0.435138
 Vib (Bot)   11  0.141612D+01          0.151101          0.347922
 Vib (Bot)   12  0.128484D+01          0.108850          0.250638
 Vib (Bot)   13  0.113646D+01          0.055554          0.127917
 Vib (Bot)   14  0.998994D+00         -0.000437         -0.001007
 Vib (Bot)   15  0.972025D+00         -0.012323         -0.028374
 Vib (Bot)   16  0.921186D+00         -0.035653         -0.082093
 Vib (Bot)   17  0.851620D+00         -0.069754         -0.160615
 Vib (Bot)   18  0.816567D+00         -0.088008         -0.202647
 Vib (Bot)   19  0.780289D+00         -0.107744         -0.248091
 Vib (Bot)   20  0.721578D+00         -0.141716         -0.326314
 Vib (Bot)   21  0.706603D+00         -0.150824         -0.347286
 Vib (Bot)   22  0.676781D+00         -0.169552         -0.390407
 Vib (Bot)   23  0.640073D+00         -0.193770         -0.446172
 Vib (Bot)   24  0.595869D+00         -0.224849         -0.517734
 Vib (Bot)   25  0.513165D+00         -0.289743         -0.667159
 Vib (Bot)   26  0.488168D+00         -0.311431         -0.717096
 Vib (Bot)   27  0.441711D+00         -0.354862         -0.817099
 Vib (Bot)   28  0.426673D+00         -0.369905         -0.851737
 Vib (Bot)   29  0.370021D+00         -0.431774         -0.994196
 Vib (Bot)   30  0.361788D+00         -0.441546         -1.016697
 Vib (Bot)   31  0.294386D+00         -0.531082         -1.222862
 Vib (Bot)   32  0.282711D+00         -0.548657         -1.263329
 Vib (Bot)   33  0.274802D+00         -0.560980         -1.291703
 Vib (Bot)   34  0.267939D+00         -0.571964         -1.316996
 Vib (Bot)   35  0.250928D+00         -0.600451         -1.382590
 Vib (Bot)   36  0.248761D+00         -0.604219         -1.391265
 Vib (V=0)       0.181340D+10          9.258493         21.318469
 Vib (V=0)    1  0.900549D+01          0.954507          2.197834
 Vib (V=0)    2  0.703093D+01          0.847013          1.950319
 Vib (V=0)    3  0.639808D+01          0.806050          1.855998
 Vib (V=0)    4  0.505766D+01          0.703949          1.620903
 Vib (V=0)    5  0.429520D+01          0.632983          1.457497
 Vib (V=0)    6  0.315454D+01          0.498936          1.148844
 Vib (V=0)    7  0.279612D+01          0.446556          1.028234
 Vib (V=0)    8  0.263714D+01          0.421134          0.969697
 Vib (V=0)    9  0.229212D+01          0.360237          0.829476
 Vib (V=0)   10  0.212406D+01          0.327167          0.753329
 Vib (V=0)   11  0.200180D+01          0.301421          0.694046
 Vib (V=0)   12  0.187870D+01          0.273858          0.630582
 Vib (V=0)   13  0.174159D+01          0.240945          0.554797
 Vib (V=0)   14  0.161713D+01          0.208746          0.480656
 Vib (V=0)   15  0.159308D+01          0.202239          0.465672
 Vib (V=0)   16  0.154813D+01          0.189808          0.437050
 Vib (V=0)   17  0.148755D+01          0.172472          0.397131
 Vib (V=0)   18  0.145749D+01          0.163605          0.376714
 Vib (V=0)   19  0.142674D+01          0.154346          0.355394
 Vib (V=0)   20  0.137788D+01          0.139212          0.320547
 Vib (V=0)   21  0.136561D+01          0.135328          0.311604
 Vib (V=0)   22  0.134145D+01          0.127573          0.293749
 Vib (V=0)   23  0.131222D+01          0.118005          0.271717
 Vib (V=0)   24  0.127786D+01          0.106482          0.245184
 Vib (V=0)   25  0.121648D+01          0.085104          0.195958
 Vib (V=0)   26  0.119879D+01          0.078743          0.181313
 Vib (V=0)   27  0.116716D+01          0.067132          0.154578
 Vib (V=0)   28  0.115731D+01          0.063448          0.146094
 Vib (V=0)   29  0.112203D+01          0.050003          0.115135
 Vib (V=0)   30  0.111716D+01          0.048117          0.110793
 Vib (V=0)   31  0.108023D+01          0.033515          0.077171
 Vib (V=0)   32  0.107439D+01          0.031163          0.071754
 Vib (V=0)   33  0.107054D+01          0.029603          0.068164
 Vib (V=0)   34  0.106727D+01          0.028273          0.065101
 Vib (V=0)   35  0.105943D+01          0.025073          0.057733
 Vib (V=0)   36  0.105846D+01          0.024676          0.056819
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.237833D+09          8.376273         19.287081
 Rotational      0.678339D+07          6.831447         15.729987
 
                                                        Val_RS_Trans_Neu_CuCl
                                                             IR Spectrum
 
     33     33333333333333333333         11111111111111111111111111111111111111111111                                                
     88     66652211111111111111         877755555555554444444443332222222211111100009999887777666555554444333222222222211111        
     87     77093198887754221111         17106555443321886643310944887543319665001100772285760064097653661075198765431007543199754332
     86     71484059518440206321         43117822646119102187599994423934253624705376423024339060073439704328684380015507732992956524
 
     XX     XXXXXXXXXXXXXXXXXXXX         XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX                                  XXXX        XX            XXX X XXXX   X          XXXX                                      
     XX                                  XX          X                 X  X X                XX                                      
     XX                                  XX                                 X                                                        
      X                                  XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000844    0.000002561   -0.000002466
      2        6          -0.000000080    0.000000550   -0.000001715
      3        6           0.000000114    0.000000957   -0.000005331
      4        1          -0.000000963    0.000003769   -0.000006320
      5        1           0.000000290    0.000000136   -0.000004311
      6        1           0.000000903   -0.000000743   -0.000007603
      7        6           0.000001594   -0.000003444   -0.000000075
      8        1           0.000001155   -0.000003722    0.000002157
      9        1           0.000002176   -0.000005227   -0.000002316
     10        1           0.000001596   -0.000004257    0.000000764
     11        6           0.000000366   -0.000000767   -0.000004691
     12        8           0.000001018   -0.000000367   -0.000004354
     13        7          -0.000001177    0.000002853    0.000001548
     14        1          -0.000002375    0.000005259    0.000002236
     15        1          -0.000000703    0.000001480    0.000002585
     16       29          -0.000001495    0.000003916    0.000000404
     17        1          -0.000000655    0.000000536    0.000006382
     18        1          -0.000001763    0.000004581    0.000000812
     19        1          -0.000000164    0.000000670   -0.000002204
     20        6          -0.000000753    0.000001736    0.000000883
     21        6          -0.000000028   -0.000000490    0.000003506
     22        1           0.000002076   -0.000005876    0.000001026
     23        6           0.000001414   -0.000004397    0.000003922
     24        1           0.000001977   -0.000006334    0.000005715
     25        8           0.000001311   -0.000004479    0.000007100
     26        6           0.000000105   -0.000000410    0.000001708
     27        1          -0.000000784    0.000001509    0.000001977
     28        7          -0.000001600    0.000003374    0.000000122
     29        6           0.000000332   -0.000002096    0.000004830
     30        8          -0.000000271   -0.000000685    0.000004846
     31        1           0.000001290   -0.000005148    0.000008803
     32        1           0.000001329   -0.000004441    0.000005036
     33       17          -0.000003344    0.000009478   -0.000002455
     34        1          -0.000000919    0.000002307    0.000000600
     35        1          -0.000001516    0.000005302   -0.000004509
     36        8           0.000001096   -0.000001221   -0.000007978
     37        1           0.000001826   -0.000002749   -0.000009482
     38        1           0.000000848   -0.000002257   -0.000000666
     39        1          -0.000002057    0.000004693    0.000001940
     40        1          -0.000001325    0.000003445   -0.000002427
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000009482 RMS     0.000003318
 Red2BG is reusing G-inverse.
 Leave Link  716 at Sun Jul 25 16:22:35 2021, MaxMem=  4294967296 cpu:        14.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
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 I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL.
                                            -- NEWTON (1642-1726), PRINCIPIA
 Job cpu time:      30 days 20 hours  1 minutes 11.8 seconds.
 File lengths (MBytes):  RWF=   2877 Int=      0 D2E=      0 Chk=     53 Scr=      2
 Normal termination of Gaussian 09 at Sun Jul 25 16:22:35 2021.
